Wide band gap chalcogenide semiconductors
Wide band gap semiconductors are essential for today's electronic devices and energy
applications because of their high optical transparency, controllable carrier concentration …
applications because of their high optical transparency, controllable carrier concentration …
[HTML][HTML] First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B= Ti, V) perovskites
This study has explored numerous physical properties of CaPd 3 Ti 4 O 12 (CPTO) and
CaPd 3 V 4 O 12 (CPVO) quadruple perovskites employing the density functional theory …
CaPd 3 V 4 O 12 (CPVO) quadruple perovskites employing the density functional theory …
[HTML][HTML] A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies
This paper presents a thorough first-principles investigation of the physical attributes of the
double perovskite (DP) oxide, Sr2ScBiO6. The calculated lattice constant and the bond …
double perovskite (DP) oxide, Sr2ScBiO6. The calculated lattice constant and the bond …
First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs 2 XCrCl 6 (X= K, Na)
This study communicates the theoretical investigations on the cubic double perovskite
compounds Cs2XCrCl6 (X= K or Na). Density functional theory (DFT) calculations were …
compounds Cs2XCrCl6 (X= K or Na). Density functional theory (DFT) calculations were …
[HTML][HTML] First-principles calculations to investigate structural, electronic, optical, and magnetic properties of a scintillating double perovskite halide (Cs2LiCeCl6)
In this study, the investigations of structural, electronic, optical, and magnetic properties of a
scintillating double perovskite halide (Cs 2 LiCeCl 6) by using the full-potential linearized …
scintillating double perovskite halide (Cs 2 LiCeCl 6) by using the full-potential linearized …
[HTML][HTML] Probing direct bandgap of double perovskites Rb2LiTlX6 (X= Cl, Br) and optoelectronic characteristics for Solar cell applications: DFT calculations
M Manzoor, MW Iqbal, M Imran, NA Noor… - Journal of Materials …, 2022 - Elsevier
A fascinating novelclass of double perovskites materials with interesting optoelectronic and
transport features have been discovered. In the current study, optoelectronics and the …
transport features have been discovered. In the current study, optoelectronics and the …
Electronic, magnetism and optical properties of transition metals adsorbed puckered arsenene
Z Cui, M Wang, N Lyu, S Zhang, Y Ding… - Superlattices and …, 2021 - Elsevier
The optical, magnetism and electronic characteristics of 16 types of transition metals
adsorbed puckered arsenene (TM-arsenene) were investigated by the first principles …
adsorbed puckered arsenene (TM-arsenene) were investigated by the first principles …
[HTML][HTML] First-principles investigation of effects of defects on the physical properties of 3C-SiC under high temperatures and pressures
T Fan, W Liu, Z Ruan, Y Cao, T Ye, J Liu… - Journal of Materials …, 2022 - Elsevier
The effects of intrinsic and substitutional point defects MX (M= Li, Na, Mg, Al, K, Sc, Tb, Dy,
Ho, Er; X= C, Si) and NM X (NM= H, B, N, P, S) on the formation energy, mechanical and …
Ho, Er; X= C, Si) and NM X (NM= H, B, N, P, S) on the formation energy, mechanical and …
[HTML][HTML] Pressure dependence of structural, elastic, electronic, thermodynamic, and optical properties of van der Waals-type NaSn2P2 pnictide superconductor …
NaSn 2 P 2 is a recently discovered superconducting system belonging to a particular class
of materials with van der Waals (vdW) structure. There is enormous interest in vdW …
of materials with van der Waals (vdW) structure. There is enormous interest in vdW …
[HTML][HTML] First-principles calculations to explore the metallic behavior of semiconducting lead-free halide perovskites RbSnX3 (X = Cl, Br) under pressure
The ab initio calculations of structural, electronic, mechanical, and optical properties of
rubidium-based halide perovskites RbSnX3 (X= Cl, Br) have been performed under different …
rubidium-based halide perovskites RbSnX3 (X= Cl, Br) have been performed under different …