The excellent electrical transport properties of transition metal dichalcogenides (TMDs) materials have been demonstrated
in recent years. To understand the relationship between structure and properties, first-principles calculations are carried out to study
the electronic structure and mobility in two-dimensional PtS2-like systems. The effects of Se substitution and double-layer stacking
on the effective mass, electron-acoustic phonon coupling, and mobility are analyzed, revealing the influences on electrical transport
properties. It is found that Se substitution and layer-stacking both have more influences on the valance band maximum than the
conduction band minimum. Furthermore, the hole mobility in monolayer Pt(S1-xSex)2 decreases with the increase of Se concentration
x. While mobility in bilayer systems such as PtS2-PtS2 , PtS2-PtSe2 are one-order larger than that in monolayer PtS2 because of the so
small electron-acoustic phonon coupling. Therefore, our work provides the theoretical guidance that the layer stacking is an effective
way to optimize and improve the electrical transport in two-dimensional TMDs materials.
DAI Wen, PEI Tiantian, QIAO Junyi, FANG Rongwei, XI Jinyang
. Theoretical study of the effects of chalcogen substitution and double-layer stacking on
the electronic structure and mobility in two-dimensional TMDs PtS2[J]. Chinese Journal of Nature, 2025
, 47(4)
: 294
-302
.
DOI: 10.3969/j.issn.0253-9608.2025.02.012