掺杂单层MoS_(2)电子结构与光催化性质的第一性原理计算  

First-principles study on the electronic structures and photocatalytic properties of doped monolayer MoS_(2)

作　　者：徐启远 高朋 刘正堂[2] XU Qi-Yuan;GAO Peng;LIU Zheng-Tang(School of Mechanical and Intelligent Manufacturing,Jiujiang University,Jiujiang 332005,China;College of Materials Science and Engineering,Northwestern Polytechnical University,Xi’an 710072,China)

机构地区：[1]九江学院机械与智能制造学院,九江332005 [2]西北工业大学材料学院,西安710072

出　　处：《原子与分子物理学报》2025年第1期35-40,共6页Journal of Atomic and Molecular Physics

基　　金：江西省教育厅科技项目(GJJ211821)。

摘　　要：为了提高MoS_(2)的光催化能力,本研究基于第一性原理平面波赝势方法,对Cr、W、Fe、Co、Ni替换单层MoS_(2)晶格中的Mo进行研究.结果表明:W的替换能为正值,Cr、Fe、Co、Ni的替换能为负值.Cr、W掺杂晶格产生畸变主要是杂质原子的共价半径引起的;Fe、Co、Ni掺杂晶格产生畸变主要是掺杂原子的自旋导致的.Cr、W、Fe、Co、Ni掺杂单层MoS_(2)带隙类型没有发生改变,仍然为直接带隙,但禁带宽度变小,吸收带红移,尤其Fe、Co、Ni掺杂,导带下方有杂质能级使费米能级向高能方向移动,可以作为捕获电子陷阱,增加电子密度,减少光激发电子-空穴对的复合,有利于提升光催化能力.To improve the photocatalytic capacity of MoS_(2),the electronic structures of the replacements of Mo in monolayer MoS_(2) lattice by Cr,W,Fe,Co,or Ni have been investigated in the framework of density functional theory.The results indicated that the substitution energy of W is positive,while the substitution energy of Cr,Fe,Co,or Ni is negative.The covalent radius of impurity atoms is the main reason for the lattice distortion in Cr or W-doped MoS_(2),and the spin of the impurity atoms is the main reason for the lattice distortion in Fe,Co or Ni-doped MoS_(2).The type of band gap of single-layer MoS_(2) doped is still a direct band gap,but the band gap is smaller,and the absorption band is red-shifted,especially for Fe,Co,or Ni doping.There are impurity energy levels below the conduction band to move the Fermi level to the high-energy direction,which can be used as an electron trap to capture electrons,increase electron density,and reduce the recombination of photoexcited electron-hole pairs.Replacements of Mo in monolayer MoS_(2) lattice by Cr,W,Fe,Co,or Ni are beneficial to improve photocatalytic ability.

关 键 词：掺杂 单层二硫化钼 光催化 电子结构 

分 类 号：O472[理学—半导体物理]