First-principles Density Functional Theory Calculation of Bulk SnO2 and Grain Boundaries

초록

SnO<inf>2</inf> has attracted much attention as an electron transport layer in semiconductor devices such as halide perovskite solar cells. In this study, the atomic and electronic structures of SnO<inf>2</inf> were investigated using various exchange-correlation functionals and van der Waals corrections. We also performed both non-self-consistent and self-consistent field calculations using hybrid density functional theory to improve the electronic structure. When six calculation methods were compared, the smaller the lattice constants, the larger the band gap value obtained. The stability of the [120] grain boundary in SnO<inf>2</inf> was also investigated, and different structures could be stabilized depending on the chemical potential of oxygen. © 2022 The Korean Physical Society. All rights reserved.

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