Theoretical Study of Abnormal Thermal Expansion of CuSCN and Effect on Electronic Structure
CuSCN, as a new type of inorganic hole-transporting semiconductor with a wide bandgap (>3.4 eV), is attracting much attention in the fabrication of perovskite solar cells. In this article, by using first-principles density functional theory (DFT) and the quasi-harmonic approximation (QHA) app...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2021-07-01
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| Series: | Frontiers in Materials |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fmats.2021.712395/full |