掺杂对MoS_(2)吸附H_(2)的电子结构影响

EFFECT OF DOPING ON ELECTRONIC STRUCTURE OF MOS_(2) WITH H_(2) ADSORPTION

本文应用Materials Studio软件对MoS_(2)分别进行了Si、O、N原子的替换掺杂,以探究掺杂和吸附对MoS_(2)材料的电子结构的影响。研究发现:稳定性由强到弱依次为:O-MoS_(2)-H_(2)、MoS_(2)-H_(2)、N-MoS_(2)-H_(2)、Si-MoS_(2)-H_(2),即O-MoS_(2)-H_(2)的形成能最低,为相对最稳定的结构;掺杂后体系的成键形式更有可能为离子键;吸附和掺杂均能影响MoS_(2)电子结构,MoS_(2)-H_(2)、O-MoS_(2)-H_(2)、Si-MoS_(2)-H_(2)能隙值处于0~2.0eV之间,体系表现为半导体性,N-MoS_(2)-H_(2)能隙值为0eV,体系表现为金属性;掺杂体系中总态密度主要是S、Mo态电子贡献,掺杂原子相比S、Mo态电子贡献很少,且O、N、Si态电子贡献程度依次降低。

This article uses Materials Studio software to replace Si,O,and N atoms in MoS_(2) to explore its influence on the electronic structure of MoS_(2).It is found that the order of stability from strong to weak is O-MoS_(2)-H_(2),MoS_(2)-H_(2),N-MoS_(2)-H_(2),Si-MoS_(2)-H_(2),that is O-MoS_(2)-H_(2) has the lowest formation energy and it is the most stable structure.The bonding form of the doped system is more likely to be an ionic bond.Both adsorption and doping can affect the electronic structure of MoS_(2).The energy gap value of MoS_(2)-H_(2),O-MoS_(2)-H_(2),Si-MoS_(2)-H_(2) is between 0 and 2.0eV and the system is semiconductive,while the energy gap value of N-MoS_(2)-H_(2) is 0eV and the system is metallic.The total density of states in the doped system is mainly the contribution of S and Mo state.Compared with s and Mo States,the contribution of doped atoms is less,and the contribution of O,N and Si states decreases sequentially.