Cr和W掺杂的单层MoS2电子结构的第一性原理研究
Cr화W참잡적단층MoS2전자결구적제일성원리연구
First-principles study on the electronic structures of Cr-and W-doped single-layer MoS2?
  • 万方数据
    物理学报 물이학보

    2013年 3期 304-309 ,共6页

    吴木生%徐波*%刘刚%欧阳楚英

    오목생%서파*%류강%구양초영

    二硫化钼%掺杂%电子结构%第一性原理 二硫化鉬%摻雜%電子結構%第一性原理
    이류화목%참잡%전자결구%제일성원리
    MoS2%doping%electronic structure%abinitio
    采用密度泛函理论框架下的第一性原理平面波赝势方法,研究了Cr和W掺杂对单层二硫化钼(MoS2)晶体的电子结构性质的影响.计算结果表明:当掺杂浓度较高时, W对MoS2的能带结构几乎没有影响,而Cr的掺杂则影响很大,表现为能带由直接带隙变为间接带隙,且禁带宽度减小.通过进一步分析,得出应力的产生是导致Cr掺杂的MoS2电子结构变化的最直接的原因.
    채용밀도범함이론광가하적제일성원리평면파안세방법,연구료Cr화W참잡대단층이류화목(MoS2)정체적전자결구성질적영향.계산결과표명:당참잡농도교고시, W대MoS2적능대결구궤호몰유영향,이Cr적참잡칙영향흔대,표현위능대유직접대극변위간접대극,차금대관도감소.통과진일보분석,득출응력적산생시도치Cr참잡적MoS2전자결구변화적최직접적원인.
    We study the electronic properties of Cr- and W-doped single-layer MoS2 using an abinitio method according to the density functional theory. Our calculated results show the energy band structures of MoS2 are significantly affected by Cr doping, but not by W doping at a high doping concentration. The effects of Cr doping manifest as the transition of energy band structure from direct to indirect, and the decrease of band gap. Our further analysis reveals that strain is the direct reason for the change of electronic structure in the Cr-doped MoS2.
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