First-Principles Investigation of Semiconducting Cu2ZnSnX4 (X = S, Se) Eco-Friendly Materials for the Next Generation of Photovoltaic Applications

Comparative study of the structural, mechanical, electronic, optical and thermodynamic properties of superconducting disilicide YT2Si2 (T=Co, Ni, Ru, Rh, Pd, Ir) by DFT simulation

Structural, electronic, mechanical, and optical properties of the lead-free halide perovskites XGeCl3(X = Cs, K, and Rb) for the photovoltaic and optoelectronic applications

Optoelectronic and thermoelectric properties of spinel chalcogenides HgLa2X4 (X=S and Se): A first-principles study

RETRACTED: Structural, electronic, optical, elastic and thermal properties of CdSnP2 with the application in solar cell devices

RETRACTED: Structural, electronic, optical, elastic and thermal properties of CdGeP2 with the application in solar cell devices

A theoretical study of the Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical properties of Mo2TiAlC2. To confirm mechanical stability, the elastic constants Cij are calculated. Other elastic parameters such as bulk modulus, shear modulus, compressibility, Young modulus, anisotropic factor, Pugh ratio, Poisson’s ratio are also calculated. The energy band structure and density of states are calculated and analyzed. The results show that the electrical conductivity is metallic with a high density of states at the Fermi level in which Mo 4d states dominate. Furthermore, the optical properties such as dielectric function, refractive index, photoconductivity, absorption coefficients, loss function and reflectivity are also calculated. Its reflectance spectrum shows that it has the potential to be used as a promising shielding material to avoid solar heating.

K2Ag(Ga/In)Br6 lead-free HDPs: Investigation of the elastic, optoelectronic, optical coating, and thermal characteristics for thermoelectric and solar cells

The energy conversion efficiency is one of the attributes that make Heusler alloys an extraordinary candidate for thermoelectric applications. In this paper, we have examined the electronic structure, elastic, optical and transport characteristics of full Heusler Na2TlX (X = Bi, Sb) alloys using DFT. The electronic properties are analyzed by utilizing modified Becke Johnson (mBJ) potential. The negative formation energies and optimization results reveal the stable phases of both alloys. The electronic properties exposed the semiconductor nature of both alloys. The elastic stability is obtained from various elastic parameters. The optical response of these alloys has been studied in depth by evaluating the real and imaginary dielectric functions, optical loss, refractive index and absorption coefficient. Furthermore, the thermoelectric properties are computed, which demonstrate the high electrical conductivity, Seebeck and ZT values for both alloys. The above computed attributes favor the use of studied alloys in green energy and optoelectronic applications.

Insights into Ag2Mo3SeO12 for photovoltaic and optoelectronic applications: A theoretical exploration of its structural, electronic, and thermoelectric behavior

Understanding the pressure effect on the physical properties of half-Heusler semiconductor LiCaX (X = As, Sb, N) compounds from Ab-initio calculations

Strain effect on the physical properties of novel Mg3NI3 perovskite material: First principle DFT analysis

Study of mechanical, optical and transport aspirants of double perovskites Cs2XInI6 (X = Li, Na) for solar cells and clean energy applications

Copper based halide-perovskites ACuF3 (A = Mg and Ca) have been studied for potential application as an electrode material. Structural, electronic, elastic and optical properties of these compounds are investigated by utilizing the wien2k code within density functional theory. Structural study reveal that both compounds have stable and cubic perovskite structure with optimized lattice constants 4.07 Å and 4.15 Å having space group pm-3m 221. Electronic analysis reveals that both compounds have metallic nature. Through IR-Elast package the elastic constants are evaluated and by utilizing these constant various elastic parameters like bulk modulus, shear modulus, Kleinman parameter, Anistropic factor are analyzed. Both compounds are found to be mechanically stable with ductile nature. Furthermore, the various optical parameters such as dielectric function, refractive index, optical conductivity, reflectivity and absorption coefficient are studied. The seebeck coefficient, electrical conductivity and electronic thermal conductivity are studied through BoltzTrap. The study reveals that MgCuF3 and CaCuF3 can be potential candidates for electrode materials.

This theoretical study is performed to investigate structural, elastic, and electronic properties as well as optical response to incident photons of thallium based chloroperovskite TlXCl3 (X = Ca and Cd) compounds. Both compounds have a stable crystal structure with optimized lattice constants ranging from 5.40 Å to 5.26 Å. The elastic parameters such as elastic constants, bulk modulus, anisotropy factor, Poisson’s ratio, and Pugh’s ratio are evaluated. Poisson’s ratio describes the ductile nature of these materials. The band structure and elemental contribution to different states for all the compounds are analyzed. Materials have a wide bandgap with indirect band nature. Optical parameters such as dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, and optical conductivity are studied in the energy range of 0 eV–30 eV. The comparative results suggest that thallium based compounds are important to be used as scintillating materials and stimulate further experimental investigations of such compounds.

A density functional theory study of the structural, mechanical, optoelectronics and thermoelectric properties of InGeX3 (X = F, Cl) perovskites