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.

scholarly journals Electronic structure of two-dimensional In and Bi metal on BN nanosheets

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9342-9347 ◽  
Author(s):  
Maolin Bo ◽  
Jibiao Li ◽  
Chuang Yao ◽  
Zhongkai Huang ◽  
Lei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Structures ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Two Dimensional ◽  
Functional Theory ◽  
Hybrid Density Functional

The electronic structures of two-dimensional (2D) indium (In) and bismuth (Bi) metal on BN nanosheets are systematically studied using hybrid density functional theory (DFT).

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.

scholarly journals Covalency in AnCl3 (An = Th–No)

2021 ◽  
Author(s):  
Sophie Cooper ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Bond Lengths ◽  
Hybrid Density Functional

The geometric and electronic structures of AnCl3 are studied computationally using scalar relativistic, hybrid density functional theory (PBE0). The An–Cl bond lengths generally decrease across the 5f series, although there...

scholarly journals Solid-state chemistry of glassy antimony oxides

2015 ◽  
Vol 3 (43) ◽  
pp. 11349-11356 ◽  
Author(s):  
Chang-Eun Kim ◽  
Jonathan M. Skelton ◽  
Aron Walsh ◽  
Aloysius Soon
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solid State ◽  
Electronic Structures ◽  
Density Functional ◽  
Solid State Chemistry ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Antimony Oxides ◽  
Hybrid Density Functional

Using hybrid density-functional theory (DFT) and ab initio molecular dynamics, we calculate and characterize glassy amorphous antimony oxides in elevated oxygen environments, and provide information on how their atomic and electronic structures change as a function of their oxygen environment.

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