Xu Sifan, Wu Zhicheng, Dedkov Yuriy, Voloshina Elena
Department of Physics, Shanghai University, 99 Shangda Road, 200444 Shanghai, People's Republic of China.
ENSEMBLE3 Centre of Excellence, Wolczynska 133, 01-919 Warsaw, Poland.
J Phys Condens Matter. 2021 Jul 5;33(35). doi: 10.1088/1361-648X/ac0ab4.
The effect of vacancy and water adsorption on the electronic structure of semiconducting 2D trichalcogenide material CrP(: S, Se) is studied using state-of-the-art density functional theory (DFT) approach. It is found that chalcogen vacancies play a minor role on the electronic structure of CrPin the vicinity of the Fermi level leading to the slightly reduced band gap for these materials, however, inducing strongly localised defect states which are placed in the energy gap formed by the valence band states. Our DFT calculations show that the interaction of water molecules with CrP, pristine and defective, can be described as physisorption and the adsorption energy for HO is insensitive to the difference between pristine and chalcogen-defective surface of trichalcogenide material. These results are the first steps for the theoretical description of the ambient molecules interaction with 2D semiconducting CrPmaterial, that is important for its future experimental studies and possible applications.
采用最先进的密度泛函理论（DFT）方法，研究了空位和水吸附对二维半导体三硫族化物材料CrP(: S, Se)电子结构的影响。研究发现，硫族空位对费米能级附近的CrP电子结构影响较小，导致这些材料的带隙略有减小，然而，会诱导出强烈局域化的缺陷态，这些缺陷态位于价带态形成的能隙中。我们的DFT计算表明，水分子与原始的和有缺陷的CrP之间的相互作用可描述为物理吸附，且HO的吸附能对三硫族化物材料原始表面和硫族缺陷表面之间的差异不敏感。这些结果是对环境分子与二维半导体CrP材料相互作用进行理论描述的第一步，这对其未来的实验研究和可能的应用具有重要意义。
