期刊论文

Xu, Wang-Ping;Wei, XL

英文

Journal of Physical Chemistry C

1932-7447

2023

127

41

20523-20529

10.1021/acs.jpcc.3c04947

This work is supported by the National Natural Science Foundation of China (Nos. 52073243 and 12204398), the Science and Technology Plan Project of Hengyang City (No. 202150083393), the National Key Research and Development Program of China (2020YFA0714703 [52073243, 12204398]; National Natural Science Foundation of China [202150083393]; Science and Technology Plan Project of Hengyang City [2020YFA0714703, 2022YFC2205003]; National Key Research and Development Program of China [2023JJ40617]; Department of Science and Technology of Hunan Province [2022RC3027]; Technology Innovation Program of Hunan Province [ZD-ZD20211002]; Xiangtan Science and Technology Bureau

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Two-dimensional (2D) layered SnP(2)S(6 )has been synthesized in experiments, which has attracted much attention for application in optoelectronic devices. However, the influence of common adsorbates (i.e., H2O and O-2) and vacancy defects may play a key role in optoelectronic devices. Herein, we systematically investigate the optoelectronic properties of the SnP(2)S(6 )monolayer in the presence of H2O, O-2, and vacancies by first principles. The results show that the O-2 and H2O molecules behave qualitatively differently on the SnP(2)S(6 )surface. The presence of S atom vacancies significantly...