Theoretical investigations of electronic structure and optical properties of S, Se or Te doped perovskite ATiO3 (A= Ca, Ba, and Sr) materials for eco-friendly solar cells
B Mouhib, S Dahbi, A Douayar, N Tahiri… - Micro and …, 2022 - Elsevier
Structural, electronic, and optical properties of undoped and chalcogens doped ATiO 3
(A= Ca, Ba, and Sr) materials are studied using Density Functional Theory and Local
Density Approximation with modified Becke and Johnson to explore the effect of S, Se or Te
doped ATiO 3 perovskites. Our results show that after the substitution of S, Se, or Te
elements in oxygen sites, the bandgap widths are decreased with increasing the doped
concentrations up to 7.5%, conserving the p-type semiconductor behavior because the …
(A= Ca, Ba, and Sr) materials are studied using Density Functional Theory and Local
Density Approximation with modified Becke and Johnson to explore the effect of S, Se or Te
doped ATiO 3 perovskites. Our results show that after the substitution of S, Se, or Te
elements in oxygen sites, the bandgap widths are decreased with increasing the doped
concentrations up to 7.5%, conserving the p-type semiconductor behavior because the …
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