Theoretical Study of Abnormal Thermal Expansion of CuSCN and Effect on Electronic Structure

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...

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Bibliographic Details
Main Authors: Pengju Sun, Qilong Gao, Junzhe Liu, Erjun Liang, Qiang Sun
Format: Article
Language:English
Published: Frontiers Media S.A. 2021-07-01
Series:Frontiers in Materials
Subjects:
negative thermal expansion
CuSCN
electronic structure
transverse vibration
density functional theory
Online Access:https://www.frontiersin.org/articles/10.3389/fmats.2021.712395/full

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