二维GeSe纳米片五族和七族原子掺杂的受主和施主杂质态

Acceptor and Donor Impurity States in Group Ⅴ and Ⅶ Atom-doped Two-dimensional GeSe Monolayer

  • 摘要: 采用第一性原理的计算方法研究GeSe纳米片结构掺杂Ⅴ和Ⅶ族元素对其电子结构、形成能和跃迁能级的影响.结果表明:无论是掺杂Ⅴ族还是Ⅶ族元素,体系的形成能均随杂质半径的增加而增加.Ⅴ族元素掺杂体系的跃迁能级随杂质原子半径的增加而降低,而Ⅶ元素掺杂的体系却随杂质原子半径的增加而增加.其中,F、Cl、Br和I的掺杂为n型施主浅能级杂质,而N、P和As掺杂为p型受体深能级杂质.为相关的实验研究提供了理论参考.

     

    Abstract: With first-principles calculations, we investigate characteristics of n-and p-type impurities by means of group Ⅴ and Ⅶ atoms substituting selenide atoms in GeSe monolayer. It shows that formation energy increases with increasing impurity atomic size. For group Ⅴ atom-doped GeSe monolayer systems, calculated transition levels indicate that F, Cl, Br or I dopant provides n-type deeper donor impurity states. However, for group Ⅶ atom-doped cases, N, P or As dopant provides n-type shallow acceptor impurity states. It provides theoretical reference for related experimental research.

     

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