Photovoltaic Performance Investigation of Cs3Bi2I9-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks
Cs3Bi2I9 as a solar absorber material is a strong contender for lead-free perovskite solar
cells (PSCs). The presence of bismuth (Bi) in Cs3Bi2I9 leads to the origin of interesting …
cells (PSCs). The presence of bismuth (Bi) in Cs3Bi2I9 leads to the origin of interesting …
First-principles prediction of the ground-state crystal structure of double-perovskite halides Cs2AgCrX6 (X= Cl, Br, and I)
Cesium halide double-perovskites (Cs 2 AgCrX 6; X= Cl, Br, and I) have been investigated
for potential applications in optoelectronic devices. Density functional theory (DFT) has been …
for potential applications in optoelectronic devices. Density functional theory (DFT) has been …
First-principles calculations to investigate structural, electronic, elastic, optical and transport properties of halide double perovskites Cs2ABF6 (AB= BiAu, AgIr, CuBi …
S Berri - Chemical Physics Letters, 2023 - Elsevier
The first-principles calculations are used for a comprehensive study of the novel halide
double perovskites by using the CASTEP code which is based on DFT. The correlational …
double perovskites by using the CASTEP code which is based on DFT. The correlational …
Optoelectronic and elastic properties of metal halides double perovskites Cs_2InBiX_6 (X?=? F, Cl, Br, I)
Structural geometry, electronic band gaps, density of states, optical and mechanical
properties of double perovskite halides Cs _2 InBiX _6 (X= F, Cl, Br, I) are investigated using …
properties of double perovskite halides Cs _2 InBiX _6 (X= F, Cl, Br, I) are investigated using …
Elastic and Optoelectronic Properties of Cs2NaMCl6 (M = In, Tl, Sb, Bi)
In this article, elpasolite perovskites, Cs 2 NaMCl 6 (M= In, Tl, Sb, Bi), are investigated using
density functional theory (DFT). Structural properties like lattice constants and bond lengths …
density functional theory (DFT). Structural properties like lattice constants and bond lengths …
DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure
SA Khandy, DC Gupta - Scientific Reports, 2022 - nature.com
Since the unexpected accelerated discovery of half-metallic perovskites is continuously on
the rise both from basic sciences and application-oriented sides. Herein, for the first time in …
the rise both from basic sciences and application-oriented sides. Herein, for the first time in …
Computational study of electronic, optical and thermoelectric properties of X3PbO (X= Ca, Sr, Ba) anti-perovskites
We report the structural, electronic, optical and thermoelectric (TE) properties of X 3 PbO (X=
Ca, Sr, Ba) anti-perovskites as a function of X cations belonging to the group IIA. The …
Ca, Sr, Ba) anti-perovskites as a function of X cations belonging to the group IIA. The …
First-principles study of polar magnets corundum double-oxides Mn2FeMO6 (M= W and Mo)
The physical properties of the corundum double-oxides Mn 2 FeMO 6 (M= W and Mo) are
investigated using density functional theory (DFT). The structure relaxation in different spin …
investigated using density functional theory (DFT). The structure relaxation in different spin …
First-principles study of BiFeO3 and BaTiO3 in tetragonal structure
Structural, electronic, magnetic and mechanical properties of the perovskites BiFeO3 (BFO)
and BaTiO3 (BTO) are investigated using density functional theory (DFT). Structural and …
and BaTiO3 (BTO) are investigated using density functional theory (DFT). Structural and …
Optoelectronic properties of the novel perovskite materials LiPb (Cl: Br: I) 3 for enhanced hydrogen production by visible photo-catalytic activity: Theoretical prediction …
In order to first principle density functional theory, the effects of anionic changes on the opto-
electronic characteristics and photo-catalyst efficiency of perovskite LiPb (Cl, Br, I) 3 is …
electronic characteristics and photo-catalyst efficiency of perovskite LiPb (Cl, Br, I) 3 is …