[2P01-29] Poster session

[2P18] Theoretical study of WS₂ thin film on an amorphous SiO₂ substrate

*Yuki Hatakeyama¹, Anh Khoa Augustin Lu^1,2, Satoshi Watanabe¹ (1. Department of Materials Engineering, The University of Tokyo (Japan), 2. Research Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS) (Japan))

WS₂ thin films are considered promising semiconductor materials as alternatives to silicon. However, their experimentally measured mobility remains much lower than theoretically predicted. This discrepancy is thought to arise from the effects of defects and/or the substrate. In this study, we aim to clarify the effects of the substrate using density functional theory calculations and molecular dynamics simulations with a machine-learning potential. At the PBE level, the substrate substantially reduces the calculated band gap by introducing interface states with contributions from both WS₂ and SiO₂. In contrast, the r²SCAN calculations predict almost no reduction in the band gap. These results demonstrate that the predicted electronic structure of the WS₂/SiO₂ interface strongly depends on the choice of exchange–correlation functional.

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