Electronic Band Research Articles

DFT-based simulation for the semiconductor behavior of XGeCl3 (X=K, Rb) halide perovskites under hydrostatic pressure

In this work, the structural and electronic properties of XGeCl3 (X=K, Rb) crystallized in cubic cell (Pm-3m, 221) were presented under hydrostatic pressure from 0 to 8 GPa using the first-principal Density Functional Theory (DFT) under the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). The Projector Augmented Wave (PAW) method describing electron–ion interaction was used here. For XGeCl3 (X=K, Rb), the lattice constants were calculated as 5.171 and 5.197 Å, and the band gaps were predicted as 0.5802 and 0.657 eV, respectively at ambient pressure. It was observed that the lattice parameters and bond lengths of the XGeCl3 (X=K, Rb) compounds decreased with increased pressure. The applied hydrostatic pressure reduced the band gaps, and the metallic character was detected at 5 GPa for both structures. This study provides a theoretical basis that may have potential uses in optoelectronic applications of the XGeCl3 (X=K, Rb) perovskites.

Electronic interaction and band alignment between Cu sub-nanometric clusters and ZnIn2S4 nanosheets towards selective photoreduction of CO2 to CO

Engineering the electronic properties of heterogeneous photocatalysts with charge transfer regulated is an effective strategy to boost their CO2 reduction activity. Here, we drew inspiration from the strong metal-support interaction effect, and fabricated ZnIn2S4 supported-Cu sub-nanometric clusters photocatalyst. Within this catalyst, the formed CuS bond would redistribute interfacial charge, resulting in diverse chemical states of Cu atoms and the establishment of Ohmic contact between ZIS and Cu. The built-in electric field of such Ohmic contact benefited the migration of photoexcited electrons from ZIS to Cu. Further mechanistic studies unveiled the crucial role of positively charged Cu atom near the interface in facilitating H2O dissociation, and its adjacent Cu atom at the top-surface adopting a distinct chemical state could activate linear CO2 molecule into a bent configuration. These features substantially lowered energy barriers for CO2 adsorption and subsequent *COOH formation, and Cu-ZIS, accordingly, exhibited a remarkable CO production rate of 60.2 μmol g-1h−1, approximately 20.8-fold enhancement compared to ZIS counterpart.

Electronic structure and phonon transport properties of HfSe2 under in-plane strain and finite temperature

The electronic structure and phonon transport properties of HfSe2 under different in-plane strains at finite temperatures are systematically investigated by combining first-principles calculations with machine learning force field molecular dynamics simulations. Within a strain range of -3% to 3%, the electronic band gap value of HfSe2 varies between 0.39 and 0.87 eV. Under compressive strain, the conduction band minimum moves towards the Fermi level, with the distribution of electrons near the valence band maximum becoming more delocalized. This will reduce the scattering of electrons during the transport process, helping to improve the carrier mobility. Under tensile strain, the localization of the density of states near the valence band maximum is strengthened, accompanied by enhanced metallic properties of the Hf-Se bonds, which facilitates the enhancement of the thermoelectric power factor. Both compressive and tensile strains intensify the coupling of phonon normal modes with phonon scattering, and elevating the temperature amplifies this impact. The anharmonicity-induced reduction in phonon frequencies is especially pronounced for modes in the vicinity of the Debye frequency. This not only curtails the phonon lifetimes but also diminishes the lattice thermal conductivity through the enhancement of vibrational coupling among optical branches and the reduction of the group velocity in acoustic branches. These results demonstrate the synergistic effects of strain and temperature on the electronic structure and phonon transport of HfSe2.

Enhanced fourfold anisotropic magnetoresistance in FeRh films through Mn doping

Anisotropic magnetoresistance (AMR) in magnetic materials is a fundamental magnetoelectric phenomenon with applications in spintronics. This study investigates AMR in FeRh and Fe0.9Mn0.1Rh alloy films. During the ferromagnetic- antiferromagnetic phase transition in pure FeRh, domain wall scattering leads to a pronounced fourfold AMR. This fourfold AMR is a unique occurrence in certain materials where the resistance varies with an angular dependence on the applied magnetic field and the direction of electrical current, exhibiting a 90-degree periodicity as opposed to the typical 180-degree periodicity observed in twofold AMR. Similarly, when 10 % of the Fe is replaced by Mn in FeRh (yielding Fe0.9Mn0.1Rh), the alloy undergoes a phase transition from ferromagnetism to ferrimagnetism. Notably, the Fe0.9Mn0.1Rh alloy exhibits more pronounced fourfold AMR during this phase transition. The enhancement of the fourfold AMR by domain wall scattering during the phase transition is a crucial factor. The magnitude of the fourfold AMR can be altered by modifying these domains with a magnetic field. Interestingly, the Fe0.875Mn0.125Rh exhibits a considerable fourfold AMR even in the ferromagnetic state, attributed to the modified electronic band structure induced by Mn doping. First-principles calculations confirm this intrinsic origin. Importantly, at low temperatures after the phase transition, the magnetic field can greatly control the fourfold AMR. These findings provide insights into the manipulation of AMR in magnetic materials and the potential applications of fourfold AMR in spintronics.

Systematic investigation of physical properties of Mg3XO4 (X = Cr, Mn, Fe, Co, Ni); a computational approach

Material development is primarily dependent on their design and theoretical exploration. Density functional theory is a great tool to achieve this goal. Here, Mg3XO4 (X = Cr, Mn, Fe, Co, Ni) are considered in order to reveal their full characteristics using density functional theory. Mg3XO4 (X = Cr, Mn, Fe, Co, Ni) are investigated in terms of their structural, elastic, mechanical, thermodynamic, electronic, and dynamic properties. The formation energies for Mg3XO4 (X = Cr, Mn, Fe, Co, Ni) are found to be negative implying synthesisability and dynamic stability of these materials. The evolution of elastic constants of materials demonstrates that all materials satisfy the Born stability criterion, hence Mg3XO4 (X = Cr, Mn, Fe, Co, Ni) are mechanically stable. Several polycrystalline parameters are derived by using elastic constants and evaluated. All materials are found be brittle, hard (Vickers hardness) and magnetic. They exhibit some degree of anisotropy in Young/Shear modulus and Poisson’s ratio. The electronic band structures for Mg3CrO4, Mg3MnO4 and Mg3FeO4 indicated a semi-metallic nature whereas for Mg3CoO4 and Mg3NiO4 indicated metallic nature because both the majority and minority energy bands cut the Fermi level. The phonon modes are found to be in positive frequencies that confirms dynamical stability. The materials’ free energy, entropy, specific heat capacity, Debye and melting temperatures, minimum thermal conductivity and Grüneisen parameters are also obtained and discussed.

Nanoscale Optical Conductivity Imaging of Double-Moiré Twisted Bilayer Graphene.

A central paradigm of moiré materials relies on the formation of superlattices that yield enlarged effective crystal unit cells. While a critical consequence of this phenomenon is the celebrated flat electronic bands that foster strong interaction effects, the presence of superlattices has further implications. Here we explore the advantages of moiré superlattices in twisted bilayer graphene (TBG) aligned with hexagonal boron nitride (hBN) for passively enhancing optical conductivity in the low-energy regime. To probe the local optical response of TBG/hBN double-moiré lattices, we use infrared (IR) nano-imaging in conjunction with nanocurrent imaging to examine local optical conductivity over a wide range of TBG twist angles. We show that interband transitions associated with the multiple moiré flat and dispersive bands produce tunable transparent IR responses even at finite carrier densities, which is in stark contrast to the previously limited metallic near transparency observed only in undoped pristine graphene.

Weyl fermion excitations in the ideal Weyl semimetal CuTlSe2

An ideal Weyl semimetal is characterized by a dispersion in which only Weyl cones intersect the Fermi level, with low-energy behavior being governed by Weyl fermions. Although ideal Weyl semimetals have long been anticipated, only a few are realized in nonmagnetic materials. In this study, we confirm the presence of Weyl-fermion excitations in the ideal Weyl semimetal CuTlSe2 via a combination of magnetoresistance, Hall-effect, magnetic-susceptibility, nuclear magnetic resonance (NMR), and muon-spin relaxation (µSR) experiments. Magnetoresistance measurements reveal a negative longitudinal magnetoresistance (LMR), which scales as B2, while Hall-effect results indicate a predominant contribution from Weyl fermions with a hole-type charge. Magnetic susceptibility and µSR measurements indicate the lack of any intrinsic spontaneous magnetic moments down to base temperature. Finally, the NMR results can be modeled by a two-component effective Hamiltonian, which reproduces well the temperature-dependent Cu63 NMR (T1T)−1 factor, shown to scale as T2 below 100 K and as T1 above 100 K. Overall, we find that the extremely low concentration (1017cm−3) of carriers in CuTlSe2 originates from an ideal nonmagnetic Weyl semimetallic state, persisting up to a thermal excitation energy of 9 meV (100 K), above which trivial electronic bands close to EF take over. Our findings highlight CuTlSe2 as a new member of the intriguing class of Weyl semimetals. Published by the American Physical Society 2024

Investigation on the structural, elastic, electronic, thermodynamic, and vibrational properties of the full heusler Sc2XAl (X =Cd and Zn): An ab initio study

The structural, mechanical, electronic, thermodynamic, and phonon characteristics of Sc2CdAl and Sc2ZnAl in L21 phase were the main focuses on this investigation. The density of states (DOS) and electronic band spectra signify the metallic behavior of the L21 phase of both materials. The impact of atomic arrangement with respect to the Wyckoff sites on the mechanical stability were additionally studied. The elastic constants of Sc2CdAl and Sc2ZnAl alloys indicated that these alloys convened Born mechanical stability criteria. Using the density functional perturbation theory's first-principle linear response method, complete phonon spectra have been acquired. Moreover, the quasi-harmonic approximation, specific heat capacity at constant volume, the internal free energy, entropy, and vibrational free energy variations of Sc2CdAl and Sc2ZnAl as full Heusler alloys have been utilized in examination the change over the temperature between 0 and 800 K. Both alloys might find application in real industrial applications.

Inorganic/organic sublattice roles in band edge photodynamics of isoelectronically substituted hybrid semiconductors

Zero-dimensional organic–inorganic hybrid metal halides are unique semiconductors with fruitful physical properties. Usually, only the inorganic polyhedrons dominate the band edge electronic and photophysical properties of such hybrid semiconductors, whereas the organic components mainly act as structure-stabilizing units. Herein, we study the electronic structures and photodynamics of isoelectronically Br-substituted (I) zero-dimensional organic–inorganic copper halide semiconductors (C9H14N)3Cu3(BrxI1−x)6. They are composed of both inorganic [Cu3(BrxI1−x)6]3− units and organic C9H14N+ skeletons. It is surprising to find that unlike usual organic–inorganic metal halides, although the heavily isoelectronic substitution of halogen atoms in the (C9H14N)3Cu3I6 crystal leads to significant shrinkage of the lattice, it does not remarkably alter the bandgap and luminescence peak owing to the site-projected density of states as revealed by the density functional theory calculation. The inorganic units dominate the valence band edge quantum states, whereas the organic skeletons dominate the conduction-band edge states. However, the isoelectronic substitution significantly lowers the symmetry of the crystal, and as a result, the quantum transition probability at the band edge increases first and decreases then with increasing concentration of substituting bromine atoms. The (C9H14N)3Cu3(BrxI1−x)6 crystals exhibit dual-band luminescence with large Stokes shift and near-unity quantum yield. It arises from the excitons trapped by two kinds of centers. The critical participation of the organic skeletons in the electronic structures and band edge photodynamics refresh our knowledge of their roles in the hybrid semiconductors.

Construction of ZnAl LDH-Derived Sulfides with Etching Modification to Trigger Photocatalytic H2 Production and Degradation Oxidation.

Constructing novel functional photocatalysts represents a promising approach to optimize the energy band structure and facilitate the separation of photogenerated carriers. Layered double hydroxides (LDHs) exhibit notable advantages in photocatalysis due to the exceptional photoelectrochemical properties and elevated number of active surface atoms. However, an unsuitable band gap and limited carrier migration have inhibited their development in photocatalysis. Herein, we propose a novel in situ topological vulcanization strategy for optimizing the photocatalytic activity of ZnAl LDH-derived sulfides (ZnAlSx). The subsequent etching process via a 1 M NaOH solution was introduced to construct the ZnSx photocatalysts. Then, the crystallinity of the crystals was enhanced by etching to further improve the catalytic activity and stability of ZnSx. The as-synthesized ZnSx shows an excellent photocatalytic hydrogen production rate (11.89 mmol/g/h) and tetracycline degradation efficiency (91.94%) under light illumination, and its hydrogen evolution efficiency is approximately 176 and 2 times greater than that of ZnAl LDH and ZnAlSx, respectively. The characterization and density functional theory (DFT) analysis confirmed that the surface electronic properties and energy band structure of ZnAl LDH were significantly optimized after experimental treatment, resulting in enhanced carrier separation and photooxidative reduction capacity. Combining in situ topological vulcanization and etching to realize the functional conversion of ZnAl LDH provides promising insights into the construction of high-performance, low-cost photocatalysts.

First-principles investigation of electronic, structural, and magnetic properties of Si substituted cerium phosphide compounds CeSixP1-x

Cerium compounds have invited enough attention from scientists and researchers with respect to practical and fundamental implications having exotic physical, electronic, and magnetic properties like the kondo effect, anisotropic magnetic order, giant Hall effect and superconductivity. Hereby, we describe the mechanical stability and present the electronic, structural, and magnetic properties of new silicon-doped alloys of Cerium Phosphide with generic formula CeSixP1-x (x=0, 0.25, 0.5, 0.75 and 1.0) by using Wien2k code through DFT formalism. The simulation employs generalized gradient approximation through Perdew Bruke Ernzerhof with spin mode. The computed variables are lattice constants, volume, bulk modulus, pressure derivatives, and energy for structural studies. The partial and total densities of states and electronic energy band structures are calculated for electronic studies of these compounds. The magnetic properties of these compounds are described by computing spin magnetic moments. These doped alloys are predicated on being structurally stable, metallic, and non-magnetic materials.

Strain tunable excitonic optical properties in monolayer Ga2O3

Abstract Two-dimensional (2D) Ga2O3 has been confirmed to be a stable structure with five atomic layer thickness configuration. In this work, we study the quasi-particle electronic band structures and then access the excitonic optical properties through solving the Bethe–Salpeter equation (BSE). The results reveal that the exciton dominates the optical absorption in the visible light region with the binding energy as large as ∼ 1.0 eV, which is highly stable at room temperature. Importantly, both the dominant absorption P1 and P2 peaks are optically bright without dark exciton between them, and thus is favorable for luminescence process. The calculated radiative lifetime of the lowest-energy exciton is 2.0×10−11 s at 0 K. Furthermore, the radiative lifetime under +4% tensile strain is one order of magnitude shorter than that of the strain-free case, while it is less insensitive under the compressive strain. Our findings set the stage for future theoretical and experimental investigation on monolayer Ga2O3.

Nernst effect of the dice lattice in a strong magnetic field

The dice lattice bears a similar honeycomb lattice structure to graphene but with a non-dispersive flat band intersecting the Dirac bands at the band center. In this work, we investigate Nernst effect of the dice lattice in a strong magnetic field, focusing on the role of the flat band. By using the Chebyshev polynomial Green’s function method, we show that no Nernst effect (Sxy=0) is around the Dirac point in the clean limit contrary to the graphene case because of the existence of a zero Hall conductivity platform. However, an unconventional negative Sxy of the double-peak structure emerges instead when the flat band is broadened by disorder and temperature. In addition, when a mass term of Dirac electrons is introduced in the system to open an energy gap, a negative single peak of Sxy appears at the Dirac point and this is due to the derivative quantum Hall effect of non-Dirac electrons in the flat band appearing in the energy gap.

Interband and Intraband Hot Carrier-Driven Photocatalysis on Plasmonic Bimetallic Nanoparticles: A Case Study of Au-Cu Alloy Nanoparticles.

Photoexcited nonthermal electrons and holes in metallic nanoparticles, known as hot carriers, can be judiciously harnessed to drive interesting photocatalytic molecule-transforming processes on nanoparticle surfaces. Interband hot carriers are generated upon direct photoexcitation of electronic transitions between different electronic bands, whereas intraband hot carriers are derived from nonradiative decay of plasmonic electron oscillations. Due to their fundamentally distinct photogeneration mechanisms, these two types of hot carriers differ strikingly from each other in terms of energy distribution profiles, lifetimes, diffusion lengths, and relaxation dynamics, thereby exhibiting remarkably different photocatalytic behaviors. The spectral overlap between plasmon resonances and interband transitions has been identified as a key factor that modulates the interband damping of plasmon resonances, which regulates the relative populations, energy distributions, and photocatalytic efficacies of intraband and interband hot carriers in light-illuminated metallic nanoparticles. As exemplified by the Au-Cu alloy nanoparticles investigated in this work, both the resonant frequencies of plasmons and the energy threshold for the d-to-sp interband transitions can be systematically tuned in bimetallic alloy nanoparticles by varying the compositional stoichiometries and particle sizes. Choosing photocatalytic degradation of Rhodamine B as a model reaction, we elaborate on how the variation of the particle sizes and compositional stoichiometries profoundly influences the photocatalytic efficacies of interband and intraband hot carriers in Au-Cu alloy nanoparticles under different photoexcitation conditions.

Oxidation cocatalyst/S-scheme junction cooperatively assists photocatalytic H2 production in ternary hybrid: The case of PdO@TiO2-Cu2O

Solar-driven photocatalytic hydrogen production from water splitting holds significant potential in addressing the energy crisis and environmental pollution. However, rapid recombination of photogenerated carriers and insufficient surface catalytic reaction kinetics hinder the photocatalytic process. Constructing the catalytic systems with multi-channel charge-separation can effectively alleviate those issues. In this work, ternary PdO@TiO2-Cu2O composites have been synthesized through precursor calcination and low-temperature reduction, where PdO and Cu2O nanoparticles couple with the TiO2 nanorods. Comparing to single TiO2, binary PdO@TiO2 and TiO2-Cu2O, the PdO@TiO2-Cu2O hybrid exhibits enhanced photocatalytic hydrogen production performance (5831μmol g-1h−1), with a hydrogen production rate more than three times that of single TiO2. Based on the band structures of TiO2 and Cu2O, along with the photochemical/electrochemical, in-situ EPR, Photoluminescence (PL) tests, and work function calculations, the formation of an S-scheme heterojunction at the TiO2-Cu2O interface under light illumination facilitates the recombination of electrons in the conduction band (CB) of TiO2 with holes in the valence band (VB) of Cu2O. In this regard, the established built-in electric field significantly accelerates the transfer of photogenerated charges while preserving their respective strong oxidation and reduction capabilities. Meanwhile, the introduction of PdO enriches the holes and further enhances the rate of charge separation. This S-scheme heterojunction with directional charge transfer and oxidation cocatalyst collectively form multi-channels of charge separation, optimizing charge migration and enabling efficient hydrogen production, thus improving the photocatalytic capability of pristine TiO2. This study provides a rational approach to construct efficient S-scheme heterojunction/oxidation cocatalyst multi-component catalytic systems for water splitting into hydrogen.

In-situ Fe–O co-doped carbon nitride heterogenous catalyst for enhanced photo-Fenton oxidation performance towards recalcitrant organic pollutants

One-step and in-situ FeCl3-participated molten urea thermal polymerization strategy is designed to prepare Fe–O co-doped carbon nitride photo-Fenton catalyst (Fe/OCN). Fe/OCN exhibits remarkable photo-Fenton catalytic oxidation capacity towards recalcitrant organic pollutants, in which 0.31 wt% Fe/OCN with optimal Fe-doping level exhibits significantly 60 and 6.3 times higher pseudo-first-order kinetic constant than single photocatalysis and Fenton system in the degradation of methyl orange. The enhancement of photo-Fenton catalytic performance is mainly ascribed to the realization of ideal Fe–O and Fe–N coordination structure in the framework of polymeric carbon nitride, which can not only serve as prime sites for the adsorption of target pollutants molecules and transfer channels for directed migration of photogenerated charges, but also well-modulate electronic structure and band structure of Fe/OCN. Accordingly, the resulting boosted charge carriers separation and transfer dynamics and increased electron density around Fe active centers facilitate ≡Fe(II) regeneration and H2O2 activation, leading to the significant production of plentiful reactive species responsible for degradation and mineralization of organic pollutants. The present work provides new insight into the optimized design and precise regulation of carbon nitride-based photo-Fenton system for advanced wastewater treatment.

Harnessing the clean energy: Phosphorus-alkynyl covalent organic frameworks for photocatalytic hydrogen production

Given the diminishing reserves of fossil fuels, the development of renewable alternative energy sources is of global importance. Photocatalytic hydrogen (H2) evolution stands out as a promising and cost-effective method to harness sunlight for producing carbon-free H2 fuel. Recently, two-dimensional (2D) covalent organic frameworks (COFs) have garnered considerable research interest in photocatalysis on account of their exceptional surface area and predictable assembly of diverse molecules with adjustable electronic properties. Herein, six 2D COFs are constructed by topologically assembling phosphorus-alkynyl functional moieties and benzene-based building units, including benzene (COF-1), triazine (COF-2), heptazine (COF-3), triphenyl-benzene (COF-4), triphenyl-triazine (COF-5), and triphenyl-heptazine (COF-6), employing first-principles calculations. Our computational results illustrate that the variation of benzene-based building units significantly regulates the electronic structures of COFs, all of which possess semiconductor properties with tunable bandgaps spanning from 1.56 to 2.56 eV. Of particular importance, COF-1, COF-2, COF-4, COF-5, and COF-6 can spontaneously stimulate the hydrogen evolution reaction (HER) under their own light-induced bias without the need for sacrificial agents and co-catalysts. Among them, COF-4 and COF-5 show the best HER activity without light-induced bias, with ΔG values of 0.02 and −0.01 eV, respectively, whose excellent photocatalytic performance can be ascribed to their appropriate electronic band structures, pronounced optical absorption, and low work functions. This finding offers profound insights for exploring other highly efficient HER photocatalysts.

First-Principles insights to probe structural and opto-electronic properties of [formula omitted] (Y=Mg, Sr) halide perovskites with variety of DFT methods

This study reports the structural, electronic, optical, phonon, thermodynamic and thermoelectric properties of AgYF3 (X=Mg, Sr) for photovoltaic and energy applications. We performed first principles calculations using full potential linearized augmented plane wave, FP-LAPW method implemented in Wien2k. The generalized gradient approximations of Perdew–Burke–Ernzerhof PBE-GGA, and PBE revised for solids, PBEsol, is employed for structural optimization of these lead free halide perovskites. The Birch–Murnaghan energy volume curve fitting comprehend the structural stability. The optimized lattice constant of AgMgF3 and AgSrF3 obtained with PBE-GGA(PBEsol) is 3.99(3.92)Å and 4.42(4.65)Å. The stability is further tested with the help of formation energy and positive phonon dispersion curves calculations. For the calculations of explicit electronic and optical properties, we also employed Tran–Blaha modified Beck–Johnson (TB-mBJ) and Strongly Constrained but Appropriately Normed, SCAN, exchange and correlations functionals. The electronic band gap of AgMgF3 computed with PBEsol, TB-mBJ and SCAN is 1.96 eV, 5.25 eV and 2.59 eV exhibiting M-Γ indirect band gap. The band gap energy of AgSrF3 is 2.06 eV, 6.42 eV and 2.70 eV with PBEsol, TB-mBJ and SCAN. The indirect band gap nature of AgSrF3 is confirmed by PBEsol and TB-mBJ while it anticipated direct band gap behavior with meta-GGA SCAN. The different optical parameters like dielectric constant, optical conductivity, energy loss function, absorption, reflectivity and refractive index are calculated to assess optical activity of both perovskites. Comprehensive electronic and optical analysis advocates the utility of AgMgF3 and AgSrF3 for different applications is solar technology and optoelectronic devices.

Facile incorporation of non-canonical heme ligands in myoglobin through chemical protein synthesis

The incorporation of non-canonical amino acids (ncAAs) into the metal coordination environments of proteins has endowed metalloproteins with enhanced properties and novel activities, particularly in hemoproteins. In this work, we disclose a scalable synthetic strategy that enables the production of myoglobin (Mb) variants with non-canonical heme ligands, i.e., HoCys and f4Tyr. The ncAA-containing Mb* variants (with H64V/V68A mutations) were obtained through two consecutive native chemical ligations and a subsequent desulfurization step, with overall isolated yield up to 28.6 % in over 10-milligram scales. After refolding and heme b cofactor reconstitution, the synthetic Mb* variants showed typical electronic absorption bands. When subjected to the catalysis of the cyclopropanation of styrene, both synthetic variants, however, were not as competent as the His-ligated Mb*. We envisioned that the synthetic method reported herein would be useful for incorporating a variety of ncAAs with diverse structures and properties into Mb for varied purposes.

Effect of Cr doping on electronic and optical properties of mono/bilayer MoTe2 nanosheets– a first-principles study

The influence of Cr-doping on mono/bilayer MoTe2 nanostructures is studied within the framework of density functional theory (DFT) since doping may be used to effectively tailor the electronic and optical characteristics in a desired manner. Chromium (Cr) seems to modify the electronic properties and energy band gap of MoTe2 considerably. At first, we confirmed the stability of the proposed structure with the support of cohesive formation energy and phonon-band-spectrum. Moreover, doping with Cr on MoTe2 produces a red shift towards far infra-red region in the absorption coefficient, thus making it suitable for far infra-red region applications. Hence, Cr doping is employed in this work. When Cr impurities are substituted in pristine MoTe2 nanostructures, the band structure gets modified. Additionally, the band gap of mono/bilayer MoTe2 nanostructures reduces from 1.143/0.74 eV for pristine MoTe2 to 0.807/0.621 eV for 8 % substitution of Cr. By examining absorption spectra, it was found that the optical characteristics of mono/bilayer MoTe2 changed significantly with doping of Cr impurities. The results of this study provide insight into the band structure, optical, and electronic attributes of mono/bilayer MoTe2 nanostructures that could be further fine-tuned for optoelectronic applications using substitution of Cr impurities.