Modified Becke-Johnson exchange potential: improved modeling of lead halides for solar cell applications
We report first-principles calculations, within density functional theory, on the lead halide compounds PbCl<sub>2</sub>, PbBr<sub>2</sub>, and CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3−x</sub>Clx, taking into account spin-orbit coupling. We s...
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| Format: | Article |
| Language: | English |
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AIMS Press
2016-01-01
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| Series: | AIMS Materials Science |
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| Online Access: | http://www.aimspress.com/Materials/article/606/fulltext.html |