Biaxial Compressive Strain Research Articles

Effects of the in-plane uniaxial and biaxial strains on the electronic and optical properties of the graphene/β-Si3N4 heterostructure

van der Waals heterostructures can enable adjustment of graphene's electronic properties, which is important for the application of graphene-based electronic devices. The structural, electronic and optical properties of heterostructures composed of graphene and β-Si3N4 under different strain conditions are studied in this paper using first-principle calculation. The result shows that the heterojunction constituted with β-Si3N4 opens a small bandgap at the Brillouin zone Γ, which is about 0.099 eV, and the bandgap is highly sensitive to the direction and magnitude of strain. Under uniaxial compressive (tensile) strain, the heterojunction bandgap increases linearly, reaching 1.901 eV and 1.614 eV at −11 % and 11 %, respectively; under biaxial strain, the heterojunction bandgap decreases linearly with the compressive strain, decreasing to 0.087 eV at −11 %, and increases linearly with the tensile strain, reaching 0.113 eV at 11 %. And the rate of the bandgap under uniaxial strain is larger than that under biaxial strain, which suggests that the uniaxial strain regulation is more effective. Optical property study shows that uniaxial (biaxial) compressive strain improves the light absorption of the heterojunction in the blue-ultraviolet region band, especially when the uniaxial compressive strain reaches 9 %, the light absorption of the heterojunction increases significantly in the whole spectral interval. These research results will provide a theoretical basis for the practical applications of graphene and β-Si3N4 heterostructures in the fields of pressure sensors and optical modulators.

Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene.

The structurals stability, electronic structure, density of states (DOS), and optical properties of B-doped arsenene under biaxial tensile and compressive strains were investigated using density functional theory (DFT) calculations. The doping system was found to exhibit good stability. The introduction of B atom transformed the originally indirect band gap of arsenene into a direct band gap. Under compressive strain, the band gap remained direct, gradually decreasing in value. In contrast, under tensile strain, the direct band gap occurred a transition into an indirect band gap, of which value initially increasing and then decreasing with an increasing strain. The static dielectric constant was increased under both compressive and tensile strains, but compressive strain had a stronger effect. Compressive strain led to an increase in the imaginary peak of the dielectric function, while tensile strain resulted in a decrease. Moreover, as compressive strain increased, the absorption and loss function peak initially blue-shifted and then red-shifted, while tensile strain caused a gradual red-shift of the absorption peak. All DFT calculations were performed using Quantum Espresso software; the structures were optimized using generalized gradient approximation (GGA-PBE), and electronic structure and optical properties are performed using Heyd-Sceria-Ernzerhof (HSE06). The cut-off energy was set as 70 Ry, the Monkhorst-Pack grid was set to 10 × 10 × 1, the atomic convergence criterion was set as 1.0 × 10-6 Ry, and the convergence criterion of interatomic force was set as 1.0 × 10-4 Ry/Bohr.

Tailoring the electronic and optical properties of ReS2 monolayer using strain engineering

In the present work, impact of various mechanical strains on the optoelectronic properties of monolayer ReS2 (m-ReS2) are investigated by using density functional theory. The bandgap of monolayer is determined to be 1.44 eV and 1.31 eV when computed using PBE and PBE + SOC methods. The monolayer displays outstanding electronic and optical tunability under biaxial compressive and shear strains. Under strain variations of 0 %–8 %, the bandgap for biaxial compression varies from 1.44 eV (1.31 eV) to 0.54 eV (0 eV), whereas for shear xx-yy strains, it varies from 1.44 eV (1.31 eV) to 0.34 eV (0.28 eV) when calculated using PBE (PBE + SOC) methods. A semiconductor-to-metal transition is observed for higher values of biaxial compressive strain. A pronounced impact of strain on the optical characteristics is likewise observed. We noticed that the absorption edge of monolayer ReS2 shifts from 1.32 eV to 0.50 eV with a 0 %–8 % increase in biaxial compression, leading to an 11 % red shift in wavelength per 1 % strain change. Moreover, high optical absorption (5 × 105 cm−1), lying from infrared to UV region is observed. The present study points out that strain engineering can be an efficient tool for modifying both the electronic and optical properties of m-ReS2 and may open new avenues for using this material in future optoelectronic applications.

Tuning optical properties of palgraphyne under biaxial mechanical strain: A density functional theory investigation

Palgraphyne is a two-dimensional material of carbon atoms with sp2 and sp hybridization. The influence of the biaxial mechanical strain on its optical properties is studied based on density functional theory calculations. It is observed that palgraphyne exhibits anisotropic behavior for photons with parallel and perpendicular polarizations. The dielectric constant of palgraphyne is higher than graphene. It has been found that biaxial tensile and compressive strains lead to an increase and decrease in the dielectric constant, respectively. The absorption spectra of palgraphyne sheet across the infrared to ultraviolet regions suggest that it has the potential to be a valuable material for utilization as absorber. Additionally, the reflection and transmission constants indicate that the sheet displays high transparency specially in the ultraviolet region. The peaks of optical quantities including dielectric constant, absorption coefficient, optical coefficient, reflection and transmission constants are moved to lower and higher energies under tensile and compressive strains, respectively. The anticipated results could make palgraphyne a candidate for optoelectronic applications.

Theoretical predicted Janus SrAlGaTe4: effects of strain and electric field and its topological properties

The asymmetric Janus SrAlGaTe4, constructed from its parent SrGa2Te4 monolayer, was predicted theoretically by first principle calculations. Its stability was confirmed by phonon structure without imaginary frequency and ab initio molecular dynamics (AIMD) simulations. The Janus structure reduces the symmetry of SrGa2Te4 monolayer, which causes the absence of topological states in free-standing Janus SrAlGaTe4. To explore the possible electronic and topological properties, the effects of strain and external electric field, working as effective modulation methods for the electronic properties, were investigated. The SrAlGaTe4 monolayer undergoes a direct-to-indirect bandgap transition when the in-plane biaxial compressive strain is −8%. When the tensile strain is 9% or the electric field is 0.5 V Å−1, the Janus SrAlGaTe4 monolayer exhibits topological insulator (TI) characters, which was confirmed by the evolution of the Wannier charge centers (WCC). And the critical values for the topological transition are 2% for the biaxial tensile strain, and 0.2 V/Å for the applied electric field. The asymmetric Janus structure induces a Rashba spin splitting not only in the valence band but also in the conduction band near the Fermi level when the spin–orbit coupling (SOC) is present. Our findings offer theoretical insights into the exotic physical properties of SrAlGaTe4 and also provide guides to new spintronic device designs.

A holistic approach of strain-induced and spin-orbit coupling governed structural, optical, electrical and phonon properties of Janus MoSSe heterostructure via DFT theory

Spintronics and optoelectronic equipment benefit from efficient modification of electrical and optical characteristics for Van der Waals heterostructures. Janus MoSSe, in two dimensions, has superior electronic, optical, and phonon properties. Based on these characteristics, we evaluate the effects of biaxial compressive and tensile strain ranges of −6% to +6% on the structural, optical, spin–orbit coupling, and phonon properties of two-dimensional MoSSe employing first-principles-based density functional theory calculations. At K-point, MoSSe possesses a direct band gap of 1.665 eV, making it a semiconductor. Yet, applying tensile strain, we can observe that the bandgap of MoSSe has declined. On the other hand, the bandgap of MoSSe rises due to the compressive strain. From the phonon properties, it is clear that the stability of the monolayer MoSSe is observed in the case of tensile strain. With the increase of compressive strain, it loses its stability. With a photon energy of 2.5 eV, MoSSe exhibits three times greater optical absorption than other photon energy levels. In comparison to two monolayers (MoS2, MoSe2), the MoSSe heterostructure shows an elevated optical absorption coefficient in the visible light band, according to our calculations of its dielectric constant and optical absorptionThe MoSSe dielectric constant’s peaks shift to the stronger photon energy as compressive strain is increased; in contrast, if tensile strain is added, the highest points shift to the less powerful photon energy. This suggests that the spin–orbit coupling (SOC) in MoSSe heterostructures can be enhanced under strain, which has implications for spintronics. The effect of strain can be used to tailor the phonon behaviors of MoSSe, which can be useful for controlling the material’s mechanical and thermal characteristics. The versatility of the electronic and optical properties of the material under strain can be harnessed to design novel devices such as strain sensors, optoelectronic modulators, and detectors.

Biaxial compressive failure criteria and constitutive model of high-strength geopolymer concrete after high temperature

This paper studies the effect of high temperatures (20℃, 200℃, 400℃, and 600℃) and stress ratios (σ2/σ3) (0.15, 0.3, 0.45, and 0.60) on biaxial compressive strength and strain development patterns of high-strength geopolymer concrete (HGPC). Experimental observations indicate that HGPC exhibits laminar damage similar to ordinary Portland concrete (OPC) before and after exposure to high temperatures, under biaxial compression. Unlike OPC, damage in HGPC initially passes through coarse aggregates at room temperature but shifts predominantly to the aggregate-mortar interface at 600℃. The biaxial compressive strength envelope of HGPC expands with rising temperatures. The increased multiple of biaxial compressive strength (σ3/fm) for HGPC at room temperature rises and then falls with increasing stress ratios, peaking at a stress ratio of 0.45 and surpassing the values for OPC and high-strength concrete (HSC). Before high temperature, the modulus of elasticity of HGPC is higher than that of OPC and decreases with increasing temperature, decreasing by about 45–60% for every 200°C increase, and the reduction is greater than that of OPC. The existing failure criterion is not suitable for HGPC after high temperature, this paper develops a new biaxial compression failure criterion for HGPC before and after high temperature based on Kupfer's criterion, taking into account the effect of temperature. The proposed failure criterion calculation results are well in agreement with the experimental data. A damage constitutive model for HGPC considering the effect of temperature and lateral pressure is also proposed, combining the Weibull distribution model for the ascending branch and a modified empirical model for the descending branch. This combined model effectively predicts the stress-strain relationship of HGPC under various temperature conditions.

Strain-dependent ultrafast carrier dynamics and spin–lattice interaction in LaMnO3 films

We investigate the ultrafast carrier dynamics and spin–lattice interaction in strained and unstrained LaMnO3 films via temperature-dependent femtosecond transient optical spectroscopy. The transient reflectivity measurements show two characteristic relaxation processes in both types of films, which are attributed to electron–phonon coupling and phonon-assisted spin–lattice interaction, respectively. The carrier dynamics and coupling between lattice and spin system are well described with the three-temperature model; the spin–lattice relaxation time constant is dominated by the temperature-dependent spin specific heat. Both the electron–phonon coupling and the spin–lattice interaction are enhanced in the strained film, as a result of the modified band structure and orbital ordering under biaxial compressive strain. Our results reveal the critical role of strain in the photo-induced dynamical interactions in LaMnO3.

Electrical, optical and mechanical properties of monolayer MoTe2 for applications in wearable optoelectronic devices

Transition metal dichalcogenides (TMDs) have excellent optical and mechanical properties and have potential application value in wearable optoelectronic response devices. MoTe2, a representative material of TMDs, is studied by first-principles calculation in this paper. The results show that the MoTe2 monolayer has a direct band gap of 1.110eV, which has a strong light absorption capacity and can produce a high concentration of photogenerated charge carriers after light absorption. The material is soft and exhibits the unique mechanical properties of layered materials. The effects of biaxial strain and defects on the properties of the materials were analyzed. The results show that the biaxial compression strain can enhance the light absorption curve of the material, enhance the light absorption of the photogenerated carrier, and expand the range of its energy distribution. The tensile strain decreases the value of the photon absorption curve and decreases the range of energy distribution of photogenerated carriers. The Mo vacancy defect increases the absorption curve value in the low energy region and broadens the optical response range of the material. The two types of vacancy defects both induce a ‘discrete’ distribution of photogenerated carriers. The Mo vacancy significantly affects the elastic modulus and anisotropy properties of the material, resulting in the material changing from ductile to brittle. When Mo vacancy is added, the spatial distribution of the elastic modulus of the material also changes greatly. Therefore, MoTe2 has potential application in flexible optoelectronic devices, and its performance can be controlled by strains and defects.

Biaxial strain modulation of the optoelectronic properties of F-doped defective monolayer SnS2

Abstract The first principles approach calculates the geometrical structure, stability, and optoelectronic properties of F-atom doped S vacancy defective SnS2 systems under biaxial tensile and compressive deformation. The calculations show that all systems can be formed stably, and defects and F doping cause a tiny increase in the average bond length of the systems. The formation of defects converts an indirect bandgap system into a direct one. Substitutional doping of F atoms transforms the SnS2 structure into a p-type semiconductor. The doped system's valence band mainly originates from S-3p orbitals, Sn-5p orbitals, and F-2p orbitals. The conduction bands mainly originate from the S-3p, Sn-5s, and F-2p orbitals. The absorption and reflection peaks of the doped system with applied strain are blueshifted at the maximum peak. The biaxial compressive strain increases the band gap and decreases the doped system's refractive index and extinction coefficient. The biaxial tensile strain increases the band gap of the doped system, the hybridization of the valence band of the system is enhanced, the conductivity of the real part of the complex dielectric function of the system is increased, and the refractive index of the system is elevated. The biaxial stretching strain can better change the sensitivity of the F-doped system to visible light.

Effect of tensile and compressive strains on the electronic structure of O-atom-doped monolayer MoS2

We investigate the effects of biaxial tensile and compressive strains on the electronic structure of O-doped monolayer MoS2 by density functional theory (DFT) in this paper. O-doped monolayer MoS2 is an exothermic reaction. The doping of O leads to the transformation of the system from direct bandgap to indirect, and the bonding of Mo and O causes a large amount of charge transfer. The application of tensile strain leads to a decrease in the stability of the doped system, and the system always maintains the nature of indirect bandgap. The degree of interatomic charge transfer and bandgap value gradually decrease with the increase of tensile strain. The application of compression strain improves the stability of the doped system, and as the compressive strain increases, the bandgap of the doped system completes the indirect–direct–indirect transformation. The bandgap value shows a trend of increasing and then decreasing. Additionally, the degree of charge transfer between atoms is strengthened.

Interfacial Electronic States of GeC/g-C3N4 van der Waal Heterostructure with Promising Photocatalytic Activity via Hydrogenation.

The bandgap of most known two-dimensional materials can be tuned by hydrogenation, although certain 2D materials lack a sufficient wide bandgap. Currently, it would be perfect to design non-toxic, low-cost, and high-performance photocatalysts for photocatalytic water splitting via hydrogenation. We systematically examine the impact of hydrogenation on the optical and electronic characteristics of GeC/g-C3N4 vdW heterostructures (vdWHs) with four different stacking patterns using first-principles calculations. The phonon spectra, interlayer distance, binding energies and ab initio molecular dynamics calculations show the kinetic, mechanical, and thermal stability of GeC/g-C3N4 vdWH after hydrogenation at 300, 500 and 800 K and possesses anisotropic Poisson's ratio, Young's and bulk modulus, suggesting that it's a promising candidate for experimental fabrication. According to an investigation of its electronic properties, GeC/g-C3N4 vdWH has a bandgap of 1.28 eV, but hydrogenation dramatically increases it to 2.47 eV. As a result of interface-induced electronic doping, the electronic states in g-C3N4 might be significantly adjusted by coming into contact with hydrogenated GeC sheets. The vdWH exhibits a type-II semiconductor, which can enhance the spatial separation of electron-hole pairs and has a strong red-shift of absorption coefficient than those of the constituent monolayers. The high potential drop caused by the significant valence and conduction band offsets effectively separated the charge carriers. The absorption coefficient of GeCH2/g-C3N4 vdWH is highly influenced by a biaxial compressive strain more than the biaxial tensile strain. Our theoretical research implies that the hydrogenated GeCH2/g-C3N4 vdWH possesses tunable optical and electronic behaviour for use as a hole-transport material in solar energy harvesting, nanoelectronic and optoelectronic devices.

Engineering piezoelectricity at vdW interfaces of quasi-1D chains in 2D Tellurene

Low-dimensional piezoelectrics have drawn attention to the realization in nano-scale devices with high integration density. A unique branch of 2D Tellurene bilayers formed of weakly interacting quasi-1D chains via van der Waals forces is found to exhibit piezoelectricity due to the semiconducting band gap and spatial inversion asymmetry. Various bilayer stackings are systematically examined using density functional theory, revealing optimal piezoelectricity when dipole arrangements are identical in each layer. Negative piezoelectricity has been observed in two of the stackings AA′ and AA″ while other two stackings exhibit the usual positive piezoelectric effect. The layer-dependent 2D piezoelectricity ( ∣ e 222D ∣ ) increases with an increasing number of layers in contrast to the odd–even effect observed in h-BN and MoS2. Notably, the piezoelectric effect is observed in even-layered structures due to the homogeneous stacking in multilayers. Strain is found to enhance in-plane piezoelectricity by 4.5 times (−66.25 × 10−10 C m−1 at −5.1% strain) due to the increasing difference in Born effective charges of positively and negatively charged Te-atoms under compressive biaxial strains. Moreover, out-of-plane piezoelectricity is induced by applying an external electric field, thus implying Tellurene is a promising candidate for piezoelectric sensors.

Strain effect on the electronic and optical properties of anisotropic Au2Te monolayer

In this article, the strain effect on the electronic and optical properties of Au2Te monolayer is investigated based on first-principles calculations. The band gap responds monotonically to uniaxial strain, and it increases (decreases) from 1.13 (1.51) eV to 1.45 (1.13) eV for applying strain along the x (y) direction from -5% to +5%. The band gap varies in a parabolic trend for the applied biaxial strain, and both compressive and stretch strains increase the band gap. The indirect bandgap characteristic of Au2Te monolayer is maintained under both uniaxial and biaxial strains. In addition, the light absorption edge blueshift (redshift) with the increasing (decreasing) strain-induced band gap. Notably, the optical response is more sensitive to biaxial strain than uniaxial strain. These tunable properties endow the anisotropic Au2Te monolayer as a promising 2D semiconductor for anisotropic optoelectronic devices.

Shubnikov–de Haas oscillations of biaxial-strain-tuned superconductors in pulsed magnetic field up to 60 T

Two-dimensional (2D) materials have gained increasing prominence not only in fundamental research but also in daily applications. However, to fully harness their potential, it is crucial to optimize their properties with an external parameter and track the electronic structure simultaneously. Magnetotransport over a wide magnetic field range is a powerful method to probe the electronic structure and, for metallic 2D materials, quantum oscillations superimposed on the transport signals encode Fermi surface parameters. In this manuscript, we utilize biaxial strain as an external tuning parameter and investigate the effects of strain on the electronic properties of two quasi-2D superconductors, MoTe2 and RbV3Sb5, by measuring their magnetoresistance in pulsed magnetic fields up to 60 T. With a careful selection of insulating substrates, we demonstrate the possibility of both the compressive and tensile biaxial strains imposed on MoTe2 and RbV3Sb5, respectively. For both systems, the applied strain has led to superconducting critical temperature enhancement compared to their free-standing counterparts, proving the effectiveness of this biaxial strain method at cryogenic temperatures. Clear quantum oscillations in the magnetoresistance—the Shubnikov–de Haas (SdH) effect—are obtained in both samples. In strained MoTe2, the magnetoresistance exhibits a nearly quadratic dependence on the magnetic field and remains non-saturating even at the highest field, whereas in strained RbV3Sb5, two SdH frequencies showed a substantial enhancement in effective mass values, hinting at a possible enhancement of charge fluctuations. Our results demonstrate that combining biaxial strain and pulsed magnetic field paves the way for studying 2D materials under unprecedented conditions.

Optical transparency in 2D ferromagnetic WSe2/1T-VSe2/WSe2 multilayer with strain induced large anomalous Nernst conductivity

Transparent two-dimensional (2D) magnetic materials may bring intriguing features and are indispensable for transparent electronics. However, it is rare to find both optical transparency and room-temperature ferromagnetism simultaneously in a single 2D material. Herein, we explore the possibility of both these features in 2D WSe2/1T-VSe2 (1ML)/WSe2 and WSe2/1T-VSe2 (2ML)/WSe2 heterostructures by taking one monolayer (1ML) and two monolayers (2ML) of 1T-VSe2 using first-principles calculations. Further, we investigate anomalous Hall conductivity (AHC) and anomalous Nernst conductivity (ANC) using a maximally localized Wannier function. The WSe2/1T-VSe2 (1ML)/WSe2 and WSe2/1T-VSe2 (2ML)/WSe2 systems show Curie temperatures of 328 and 405 K. Under biaxial compressive strain, the magnetic anisotropy of both systems is switched from in-plane to out-of-plane. We find a large AHC of 1.51 e2/h and 3.10 e2/h in the electron-doped region for strained WSe2/1T-VSe2 (1ML)/WSe2 and WSe2/1T-VSe2 (2ML)/WSe2 systems. Furthermore, we obtain a giant ANC of 3.94 AK−1 m−1 in a hole-doped strained WSe2/1T-VSe2 (2ML)/WSe2 system at 100 K. Both WSe2/1T-VSe2 (1ML)/WSe2 and WSe2/1T-VSe2 (2ML)/WSe2 are optically transparent in the visible ranges with large refractive indices of 3.2–3.4. Our results may suggest that the WSe2/1T-VSe2/WSe2 structure possesses multifunctional physical properties and these features can be utilized for spintronics and optoelectronics device applications such as magnetic sensors, memory devices, and transparent magneto-optic devices at room temperature.

Biaxial compressive strain enhances calcium binding and mobility on two-dimensional Sc2C: a density functional theory investigation.

In this work, we investigated calcium binding and diffusion on pristine and biaxially strained 2D Sc2C via density functional theory calculations, for potential applications in calcium-ion batteries (CIBs). We found that 2D Sc2C is metallic under PBE, HSE06, and DFT+U approximation conditions, and thus can be potentially used as an electrode material for CIBs. Results showed that pristine 2D Sc2C adsorbs calcium modestly, with relatively low binding energy on the most stable site (0.38 eV). Interestingly, this value shoots up to -1.94 eV and -3.23 eV at 5% and 10% biaxial compressive strains, respectively. Furthermore, calcium's diffusion energy barrier, which is already low (80 meV) on pristine 2D Sc2C, goes down further (to 35 meV) upon application of median biaxial compressive strain (5%). As a result of the enhanced binding of calcium on strained 2D Sc2C, the maximum stable calcium concentration was also boosted. Consequently, the calculated theoretical specific energy capacity of 2D Sc2C with biaxial compressive strain is higher compared to that of the pristine case (878.29 mA h g-1vs. 1051.84 mA h g-1). The average open circuit voltages of the two cases are high and quite close at 9.3 V (pristine) and 9.0 V (with 5% biaxial compressive strain). Our results demonstrated that biaxial compressive strain could be tapped to improve the properties of 2D MXenes, such as Sc2C, thereby enhancing the battery performance indicators of these materials, such as theoretical specific energy capacity and open circuit voltage. Such findings are of great importance in the emerging new technology of CIBs.

Electronic band structure change with structural transition of buckled Au2X monolayers induced by strain.

This study investigates the strain-induced structural transitions of η ↔ θ and the changes in electronic band structures of Au2X (X = S, Se, Te, Si, Ge) and Au4SSe. We focus on Au2S monolayers, which can form multiple meta-stable monolayers theoretically, including η-Au2S, a buckled penta-monolayer composed of a square Au lattice and S adatoms. The θ-Au2S is regarded as a distorted structure of η-Au2S. Based on density functional theory (DFT) calculations using a generalized gradient approximation, the conduction and the valence bands of θ-Au2S intersect at the Γ point, leading to linear dispersion, whereas η-Au2S has a band gap of 1.02 eV. The conduction band minimum depends on the specific Au-Au bond distance, while the valence band maximum depends on both Au-S and Au-Au interactions. The band gap undergoes significant changes during the η ↔ θ phase transition of Au2S induced by applying tensile or compressive in-plane biaxial strain to the lattice. Moreover, substituting S atoms with other elements alters the electronic band structures, resulting in a variety of physical properties without disrupting the fundamental Au lattice network. Therefore, the family of Au2X monolayers holds potential as materials for atomic scale network devices.

GeSn-on-GaAs with photoconductive carrier lifetime >400 ns: role of substrate orientation and atomistic simulation.

Group IV GeSn quantum material finds application in electronics and silicon-compatible photonics. Synthesizing these materials with low defect density and high carrier lifetime is a potential challenge due to lattice mismatch induced defects and tin segregation at higher growth temperature. Recent advancements in the growth of these GeSn materials on Si, Ge, GaAs, and with substrate orientations, demonstrated different properties using epitaxial and chemical deposition methods. This article addresses the effect of GaAs substrate orientation and misorientation on the materials' properties and carrier lifetimes in epitaxial Ge0.94Sn0.06 layers. With starting GaAs substrates of (100)/2°, (100)/6°, (110) and (111)A orientations, Ge0.94Sn0.06 epitaxial layers were grown with an intermediate Ge buffer layer by molecular beam epitaxy and analyzed by several analytical tools. X-ray analysis displayed good crystalline quality, and Raman spectroscopy measurements showed blue shifts in phonon wavenumber due to biaxial compressive strain in Ge0.94Sn0.06 epilayers. Cross-sectional transmission electron microscopy analysis confirmed the defect-free heterointerface of Ge0.94Sn0.06/Ge/GaAs heterostructure. Minority carrier lifetimes of the unintentionally doped n-type Ge0.94Sn0.06 epilayers displayed photoconductive carrier lifetimes of >400 ns on (100)/6°, 319 ns on (100)/2°, and 434 ns on (110) GaAs substrate at 1500 nm excitation wavelength. On the other hand, Ge0.94Sn0.06 layer showed poor carrier lifetime on (111)A GaAs substrate. The observed differences in carrier lifetimes were correlated with the formation energy of the Ge on (100)/6° and (100)/2° GaAs heterointerface using Stillinger-Weber interatomic potential model-based atomistic simulation with different heterointerfacial bonding by Synopsys QuantumATK tool. Total energy computation of 6280-atom Ge/GaAs supercell on (100)/6° leads to lower formation energy than (100)/2°, making it more thermodynamically stable. Hence, the growth of the GeSn/III-V material system using misoriented (100) substrates that are more thermodynamically stable will enhance the performances of optoelectronic devices.

Control of interlayer friction in two-dimensional ferromagnetic CrBr3.

Two-dimensional (2D) magnetic materials may offer new opportunities in the field of lubrication at the nanoscale. It is essential to investigate the interfacial properties, particularly magnetic coupling, at the interfaces of 2D magnetic materials from the point of view of friction. In the present study, we investigated the tribological and interfacial properties at the interface of bilayer CrBr3 by performing first-principles calculations. The effects of normal load, biaxial strain and carrier doping on interlayer magnetic coupling were also studied. Our calculations identify the ferromagnetic (FM)-antiferromagnetic (AFM) conversion of the interlayer magnetic couplings, which leads to the reduction of the sliding energy barriers. Importantly, our calculations demonstrate the lower sliding energy barrier at the interface of 2D FM CrBr3, implying lower friction and better lubricating properties. Additionally, we found that a normal load of 0.5-1.0 eV Å-1, a biaxial compressive strain of 0% to -5%, and a carrier doping of -0.2 to 0.2 e f.u.-1 are effective in reducing the sliding energy barrier and the friction. It is also found that the biaxial strain tunes the interlayer electron redistribution and thus alters the interlayer interaction and friction. The differences between the lubricating properties of 2D magnetic CrX3 (X = Cl, Br and I) have also been studied. The present findings are inspiring for the application of 2D magnetic materials as solid lubricants in the fields of lubrication at the nanoscale.