The investigation of transition metal doped CuGaS2 for promising intermediate band materials

RSC Advances ◽  
2014 ◽  
Vol 4 (107) ◽  
pp. 62380-62386 ◽  
Author(s):  
Miaomiao Han ◽  
Xiaoli Zhang ◽  
Z. Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Intermediate Band ◽  
Screened Exchange ◽  
Metal Doped ◽  
Hybrid Density Functional

Metal (Fe, Co and Ni) doped CuGaS2 systems are systematically investigated by using a screened-exchange hybrid density functional theory, which shows that Fe and Ni doped CuGaS2 systems are potential candidates for the photovoltaic area.

The instability of S vacancies in Cu2ZnSnS4

RSC Advances ◽  
2016 ◽  
Vol 6 (19) ◽  
pp. 15424-15429 ◽  
Author(s):  
Xiaoli Zhang ◽  
Miaomiao Han ◽  
Zhi Zeng ◽  
Hai Qing Lin
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
The Earth ◽  
Absorber Material ◽  
Earth Abundant ◽  
Screened Exchange ◽  
Hybrid Density Functional

The electronic structures of the possible charge states of vacancies in the earth-abundant solar cell absorber material Cu2ZnSnS4 (CZTS) are investigated using screened-exchange hybrid density functional theory.

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped
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