Electron Effective Mass Research Articles

Electronic and optical properties of MgTe quantum dots: size effect

The size-dependent electronic and optical properties of magnesium telluride quantum dots are investigated using a pseudopotential scheme. The emphasis is focused on the effect of the size of the quantum dots on the undertaken properties. The quantum dot radius is considered to be varying in between 1 and 10 nm. It is found that the direct- and indirect band gaps as well as the electron and hole effective masses decrease non-linearly as the quantum dot radius is increased. However, the refractive index, the static- and high frequency dielectric as well as the transverse effective charge increase as the quantum dot size is augmented. The quantum confinement is found to play a major role for the studied physical quantities as long as the quantum dot radius remains less than 5 nm. This permits to tailor the electronic and optical properties of our material according to the desired application.

Calculation of the effective mass of electrons and holes of TlGaTe2 compound

Based on the band structure of TlGaTe2 compound, the extrema of the valence and conduction bands were determined and the tensor of the components of the inverse effective mass of electrons and holes was calculated.

Performance analysis of un-doped and doped titania (TiO ) as an electron transport layer (ETL) for perovskite solar cells.

Density functional theory (DFT) calculations are carried out on pure and doped rutile TiO . The bandgap (E ) for pristine, S-doped, Fe-doped, and Fe/S co-doped materials is direct, with values of 2.98 eV, 2.18 eV, 1.58 eV, and 1.40 eV. The effective mass of charge carriers (m*) and ratio of effective masses of holes to effective masses of electrons (R) are also investigated, and it is discovered that Fe/S co-doped materials have the lowest charge carrier recombination rate. The Fe/S co-doped material has the highest . of doped materials shifted into the visible range. Due to the high dopant concentration in Fe and Fe/S-doped cases, the E is lowered to a relatively small value; hence, only pristine and S-doped materials are verified as electron transport layer (ETL). A solar cell device analysis employing pure and S-doped rutile TiO as ETL is completed using DFT-derived parameters in SCAPS-1D modeling software for the first time. For the optimized solar cells, current-voltage (IV) characteristics, quantum efficiency (QE), capacitance-voltage (CV) characteristics, and capacitance-frequency (Cf) characteristics are provided. The aim of the present study is to improve efficiency of perovskite solar cell by doping as well as to improve accuracy of simulation by applying DFT extracted parameters as input. From the analysis, improvement is found in efficiency of doped TiO compared to un-doped TiO . The efficiency of the PSC with S-doped ETL is 1.418% higher than the PSC with un-doped ETL. Quantumwise Automistic Tool Kit (ATK) is used to extract DFT parameters. Using these DFT parameters as input in SCAPS-1D (Solar Cell Capacitance Simulator), solar cells for doped and un-doped material are simulated. The density functional theory (DFT)-based orthogonalized linear combination of atomic orbital (OLCAO) technique is used. Structural optimization is done using the LBFGS (Limited-memory Broyden-Fletcher-Goldfarb-Shanno). PBESol-GGA (Perdew-Burke-Ernzerhof solid-generalized gradient approximation) is applied as exchange correlation for calculating structural parameters, while MGGA-TB09 (meta-generalized gradient approximation-Tran and Blaha) is applied as exchange correlation for calculating optical and electronic properties.

High-performance optoelectronic and thermoelectric properties of transparent conductors based on Tl2O3 under pressure

In this work, the full-potential linearized augmented plane wave method (FP- LAPW) and the modified Becke-Johnson (mBJ) functional with spin–orbit (SO) coupling are used the obtain the structural, optoelectronic and thermoelectric properties of Tl2O3 under pressure. The results show that Tl2O3, as transparent conducting oxide (TCO), is a direct bandgap semiconductor with a band gap of 1.23 eV. The band gap value and the effective mass of electrons increases by increasing pressure. Density of state spectra reveal that the nature of electrons in Tl-6s state in the bottom of conduction band, like free electrons in s state, is responsible for the conducting behavior of Tl2O3. A blue shift is observed in optical spectra such as electron energy loss and absorption spectra with an increase in pressure. Obtained dielectric constants under pressure are inversely proportional to the band gap value according to Penn model. The effects of pressure on thermometric properties are also explored. The hydrostatic pressure increases Seebeck coefficient, while it decreases thermal conductivity that is an effective way to the enhancement of the thermoelectric efficiency of TCOs. A figure of merit (ZT) of 0.98 in p-type Tl2O3 is achieved that is desirable for using in thermoelectric devices.

Exploring electronic features in monolayer and bilayer MX2 (M = Hf, Zr; X = S, Se) structures under shear strain

This study employed first-principles calculations to investigate the dynamic stability of monolayer, bilayer, and heterostructure systems of four MX2 (M = Hf, Zr and X = S, Se) TMDCs, as well as the influence of shear strain on their electronic properties. The computed binding energies and phonon dispersions demonstrate the excellent dynamic stability of bilayer systems, while the small effective masses of electrons and holes in monolayer systems suggest high carrier mobility. Under shear strain, the bandgap size and type of monolayer MX2 system and their vdW heterostructures are effectively modulated, transitioning to metallic behavior under certain strain conditions. Both types of heterostructures exhibit type-II band alignment, serving as direct bandgap semiconductors, facilitating effective electron-hole separation between different layers and thereby reducing recombination. This study elucidates the tunability of the electronic properties of monolayers, bilayers, and heterostructures of MX2 systems under shear strain, which is important for expanding material functionalities and optimizing device performance.

Electronic structure and effective mass of pristine and Cl-doped CsPbBr3

Organic–inorganic lead halide perovskites (LHPs) have attracted great interest owing to their outstanding optoelectronic properties. Typically, the underlying electronic structure would determinate the physical properties of materials. But as for now, limited studies have been done to reveal the underlying electronic structure of this material system, comparing to the huge amount of investigations on the material synthesis. The effective mass of the valance band is one of the most important physical parameters which plays a dominant role in charge transport and photovoltaic phenomena. In pristine CsPbBr3, the Fröhlich polarons associated with the Pb–Br stretching modes are proposed to be responsible for the effective mass renormalization. In this regard, it would be very interesting to explore the electronic structure in doped LHPs. Here, we report high-resolution angle-resolved photoemission spectroscopy (ARPES) studies on both pristine and Cl-doped CsPbBr3. The experimental band dispersions are extracted from ARPES spectra along both Γ¯ – M¯ – Γ¯ and X¯ – M¯ – X¯ high symmetry directions. DFT calculations are performed and directly compared with the ARPES data. Our results have revealed the band structure of Cl-doped CsPbBr3 for the first time, which have also unveiled the effective mass renormalization in the Cl-doped CsPbBr3 compound. Doping dependent measurements indicate that the chlorine doping could moderately tune the renormalization strength. These results will help understand the physical properties of LHPs as a function of doping.

Biaxial strain effects on electronic, transport, and thermoelectric properties of SnX[formula omitted] (X = Se, Te) and Janus SnSeTe 1T-monolayers

Biaxial strain in two-dimensional materials plays a crucial role in degenerating the valence and conduction bands, leading to energy dispersion in the band structure and causing changes in transport properties, such as carrier mobility, Seebeck coefficient, and electrical conductivity. Herein, we investigated the effects of biaxial strain on SnX2 (X = Se, Te) and the Janus SnSeTe 1T-monolayer using density functional theory, deformation potential, and semiclassical Boltzmann transport theory. Our findings reveal that the studied 1T-monolayers exhibit high and directionally isotropic electron mobility. Biaxial tensile strain has the effect of increasing the bandgap, predominantly reducing the effective mass of electrons while increasing that of holes. This results in an enhanced electron mobility along with a simultaneous reduction or increase in the concentration of electron carriers or holes, respectively. Especifically, in the case of the Janus SnSeTe 1T-monolayer, we observed a remarkable 68% increase in electron mobility, reaching a value of 1588 cm2V−1s−1. This increase contributes to higher thermoelectric performance due to elevated electrical conductivity and a simultaneous rise in the Seebeck coefficient when subjected to biaxial strain. Our study underscores that strain engineering is an effective strategy for achieving improved thermoelectric properties, particularly exemplified by the SnSeTe 1T-monolayer, which achieved a maximum value of 2.25 for n-type due the ultralow thermal conductivity of 0.359 Wm−1K−1 as result of strong phonon anharmonicity on acoustical and optical modes.

Analysis of Mechanical Stress on Fowler-Nordheim Tunneling for Program Operation in 3D NAND Flash Memory

This study investigated the relationship between mechanical stress and program efficiency in three-dimensional (3D) NAND flash memory devices. A stacked memory array transistor (SMArT) 3D NAND flash structure was modeled using a technology computer-aided design (TCAD) simulation. The mechanical stress distribution in the device depended on the deposition temperature (TD) of the constituent material. In particular, the TD of tungsten (TD,W) dominated the mechanical stress. The tensile stress on the polycrystalline silicon (poly-Si) channel increased as the TD,W decreased, and the compressive stress on the tunneling oxide (Tox) decreased. Consequently, the barrier height between Tox and poly-Si, and the effective electron mass decreased as the electric field in the Tox increased. These changes significantly increased the Fowler-Nordheim (FN) tunneling process and program efficiency, indicating the crucial performance of 3D NAND flash. Moreover, the mechanical stress caused by the differences in TD,W improved the program efficiency at a lower program voltage (VPGM). Therefore, a change in the mechanical stress based on decreasing TD,W improved the program efficiency through a higher FN tunneling process.

Анализ внутреннего спинового эффекта Холла в металлах для задач спинтроники

A method for estimating the transverse spin-Hall resistance for polycrystalline samples of pure metals has been proposed. The spin Hall effect coefficients for various metals of 3-6 periods, including rare-earth lanthanides, have been calculated. It is shown that the sign of the calculated spin-Hall resistance always coincides with the experimental one. For most of the considered metals the calculation result agrees with the experimental data. It is shown that the agreement of the calculation results with experiment can be significantly improved if the used approximations of strong coupling and effective charge are supplemented by the assumption that the interaction of collectivized conduction electrons in the construction of the self-consistent field can be taken into account by the introduction of the effective mass of the conduction electron in the Hamiltonian of the spin-orbit interaction. The reasons for the deviation for aluminum, copper, dysprosium, holmium, and gadolinium are discussed.

Discovery and Characterization of Antiferromagnetic UFe5As3.

This work presents a study on a new uranium iron arsenide UFe5As3. By implementing Bi-flux synthesis, we were able to grow mm-sized single crystals of this compound, which show twinning. UFe5As3 is one of only two known uranium iron arsenides. It adopts a monoclinic, UCr5P3-type crystal structure (space group P21/m, Pearson symbol mP18, a = 7.050(2) Å, b = 3.8582(9) Å, c = 9.634(1) Å, β = 100.25(1)°). The magnetic susceptibility of UFe5As3 indicates it to be an antiferromagnet with TN = 47 K and μeff = 4.94 μB per formula unit, signaling that both U and Fe are likely magnetic in this material. The material appears to be anisotropic, with a small (likely ferromagnetic) spin reorientation transition around T = 29 K. The Sommerfeld coefficient γ0 = 135 mJ mol-1 K-2 suggests enhanced effective electron mass in UFe5As3, while electrical resistivity indicates metallic, Kondo-like behavior.

Exploring electronic characteristics of bilayer HfS2 under mechanical strain and external electric field: A first-principles approach

This study employed the density functional theory (DFT) to explore the dynamic stability of different stacking configurations of bilayer HfS2 (2L-HfS2) and the influence of external conditions on its electronic properties. These results indicate that the AA configuration is the most stable among the various stacking configurations. Calculations of the carrier effective mass revealed that the artificially stacked 2L-HfS2 maintained a small effective mass of electrons and holes and exhibited high carrier mobility. Further investigation revealed diverse trends in the electronic properties of 2L-HfS2 under vertical strain, in-plane strain, shear strain, and an applied external electric field. These variations encompass bandgap size alterations, band structure evolution, and transitions in the metallic behavior. This systematic study elucidates the regulatory effects of different strains and external electric field conditions on the electronic properties of 2L-HfS2, thereby providing a vital theoretical foundation and experimental guidance for its application in electronics and optoelectronics.

Stoner Ferromagnetism in a Momentum-Confined Interacting 2D Electron Gas.

In this work we investigate the ground state of a momentum-confined interacting 2D electron gas, a momentum-space analog of an infinite quantum well. The study is performed by combining analytical results with a numerical exact diagonalization procedure. We find a ferromagnetic ground state near a particular electron density and for a range of effective electron (or hole) masses. We argue that this observation may be relevant to the generalized Stoner ferromagnetism recently observed in multilayer graphene systems. The collective magnon excitations exhibit a linear dispersion, which originates from a diverging spin stiffness.

Determination of the Seebeck Coefficient and Other Thermoelectric Parametersusing Specific Resistivity and Concentration of Charge Carriers of N-Si0.96Ge0.04 Alloy Irradiated by 60Co γ-photons

The thermoelectric alloy N-Si0.96Ge0.04-P irradiated by 60Co gamma-photons is been studied. The temperature dependences of the Seebeck coefficient, power and electronic quality factors, as well as the universal electrical conductivity and effective masses of electrons in the interval (250400)°C are calculated. All these dependences are different from the results previously obtained for SixGe1-x with other compositions (except for effective mass). This should be associated with a significant difference in specific resistivities and concentrations of charge carriers.

Electron effective mass in GaN revisited: New insights from terahertz and mid-infrared optical Hall effect

Electron effective mass is a fundamental material parameter defining the free charge carrier transport properties, but it is very challenging to be experimentally determined at high temperatures relevant to device operation. In this work, we obtain the electron effective mass parameters in a Si-doped GaN bulk substrate and epitaxial layers from terahertz (THz) and mid-infrared (MIR) optical Hall effect (OHE) measurements in the temperature range of 38–340 K. The OHE data are analyzed using the well-accepted Drude model to account for the free charge carrier contributions. A strong temperature dependence of the electron effective mass parameter in both bulk and epitaxial GaN with values ranging from (0.18 ± 0.02) m0 to (0.34 ± 0.01) m0 at a low temperature (38 K) and room temperature, respectively, is obtained from the THz OHE analysis. The observed effective mass enhancement with temperature is evaluated and discussed in view of conduction band nonparabolicity, polaron effect, strain, and deviations from the classical Drude behavior. On the other hand, the electron effective mass parameter determined by MIR OHE is found to be temperature independent with a value of (0.200 ± 0.002) m0. A possible explanation for the different findings from THz OHE and MIR OHE is proposed.

Stability and electronic properties of ‘4-8’-type ZnSnN2 thin films free of spontaneous polarization for optoelectronic applications

Ternary nitride ZnSnN2 is a promising photovoltaic absorber material. In this work, we using first-principles calculations investigate the stability and electronic properties of ‘4–8’-type ZnSnN2 thin films. We find that below a certain thickness ‘4–8’-type thin films have lower total energy than polar films in the wurtzite-derived structures. For 4-layer ZnSnN2 thin film, the Pna21/Pmc21 → 4–8 transitions can spontaneously occur at finite temperatures. All ‘4–8’-type thin films studied are semiconducting and free of spontaneous polarization, the bandgap of which can be tuned by the thickness of films, ranging from 1.4 eV to 1.8 eV. Furthermore, these films show light electron effective masses, and octet-rule-preserving disorder has insignificant effects on the electronic properties. Our results provide new insights into the structure of ZnSnN2 in the thin film form and guidance for the experimental investigation.

Electronic characteristics of the two-dimensional van der Waals ferroelectric α-In2Se3/Cs3Bi2I9 heterostructures

Two-dimensional (2D) van der Waals (vdWs) ferroelectric heterostructures provide a platform to design multifunctional electronic devices. In this Letter, the 2D vdWs ferroelectric α-In2Se3/Cs3Bi2I9 heterostructures were constructed to investigate the appropriate band alignment, effective masses, charge transfer, and polarization switching barriers by employing first-principle calculation. The results show that the polarization reversal of α-In2Se3 engineers band alignment transition from type-II (α-In2Se3-P↑/Cs3Bi2I9) to type-I (α-In2Se3-P↓/Cs3Bi2I9), resulting in an indirect bandgap changing from 0.09 to 0.75 eV. Calculated electron effective masses are isotropic, which is smaller than those of anisotropic hole effective masses. Interfacial charges transfer from Cs3Bi2I9 to α-In2Se3, which can be ascribed to work function difference. By combining non-equilibrium Green's functions, the current–voltage characteristics of α-In2Se3/Cs3Bi2I9 based ferroelectric tunnel junction were investigated, and the current on/off ratio of 103 is resulted by spatial charge carrier separation and recombination. The proposed electron–hole separation transport design strategy provides a comprehensive theoretical support for the development of microelectronic storage devices.

Theoretical study of susceptibility and effective mass in semiconductor quantum well-wires

The susceptibility and effective mass of electrons and hole vary as functions of carrier density and temperature in parabolic lateral barrier quantum-well wires (QWWRs). To investigate these properties, we utilize the leading-order dynamically screened Coulomb interaction, wherein the electron self-energy is calculated within the plasmon-pole approximation (PPA). All findings for GaAs QWWRs reveal a substantial difference between susceptibility and effective mass at low and high temperatures for varying carrier densities. These results contribute to illuminate of how Coulomb interactions and exchange–correlation energies influence the susceptibility and effective mass of GaAs semiconductors across a broad range of temperature and carrier density conditions.

Design and performance of GaSb-based quantum cascade detectors.

InAs/AlSb quantum cascade detectors (QCDs) grown strain-balanced on GaSb substrates are presented. This material system offers intrinsic performance-improving properties, like a low effective electron mass of the well material of 0.026 m 0, enhancing the optical transition strength, and a high conduction band offset of 2.28 eV, reducing the noise and allowing for high optical transition energies. InAs and AlSb strain balance each other on GaSb with an InAs:AlSb ratio of 0.96:1. To regain the freedom of a lattice-matched material system regarding the optimization of a QCD design, submonolayer InSb layers are introduced. With strain engineering, four different active regions between 3.65 and 5.5 µm were designed with InAs:AlSb thickness ratios of up to 2.8:1, and subsequently grown and characterized. This includes an optimized QCD design at 4.3 µm, with a room-temperature peak responsivity of 26.12 mA/W and a detectivity of 1.41 × 108 Jones. Additionally, all QCD designs exhibit higher-energy interband signals in the mid- to near-infrared, stemming from the InAs/AlSb type-II alignment and the narrow InAs band gap.

Strain-induced enhancement of 2D electron gas density in AlGaN/GaN heterojunction: a first-principles study

In this study, we investigated the impact of strain on the electronic structure and polarization of Al x Ga1−x N and AlGaN/GaN heterojunctions using first-principles density functional theory. Our findings reveal that, in the absence of strain, the band gap and electron effective mass of Al x Ga1−x N increase with higher Al composition. Similarly, the spontaneous and piezoelectric polarization also increase accordingly. Moreover, under biaxial 5% tensile strain and 5% compressive strain, the two-dimensional (2D) electron gas surface density in the AlGaN/GaN heterojunction reaches 8.12 × 1012 cm−2 and 2.50 × 1012 cm−2, respectively. Comparatively, the surface density without strain is 5.62 × 1012 cm−2. Tensile strain significantly enhances the 2D electron gas surface density, which holds potential theoretical value for improving the electrical performance of AlGaN/GaN high electron mobility transistors.

Tunable electronic and optical properties of h-BP/MoS2 van der Waals heterostructures toward optoelectronic applications

The integration of two-dimensional materials (2D) into van der Waals heterostructures (vdWHs) is widely recognized as an effective strategy for the development of multifunctional devices. This study aims to construct stable ultrathin 2D vdWHs using h-BP and MoS2 monolayers, and analyze the impact of strain on the electronic properties of h-BP/MoS2 vdWHs, with a specific focus on the mechanism of biaxial strain regulation. The h-BP/MoS2 vdWHs demonstrate the type II band alignment and possess direct bandgap, which can be effectively controlled through appropriate application of biaxial strain. The power conversion efficiency (PCE) can reach 21.85 % achieved suggests that the material under consideration has potential as a suitable candidate for 2D excitonic solar cells. The observed decrease in effective mass for both electrons and holes implies an enhanced carrier mobility, thereby facilitating the utilization of h-BP/MoS2 vdWHs in the development of high-efficiency excitonic solar cells. These findings indicate that the h-BP/MoS2 vdWHs possess the capability to serve as a reconfigurable system in the construction of highly efficient solar cells.