On the possibility of p-type doping of SnO2 with Mg: A first-principles study
On the possibility of p-type doping of SnO2 with Mg: A first-principles study
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DOI：
10.1016/j.commatsci.2015.01.022
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发表时间：
2015-04
影响因子：
3.3
通讯作者：
Haiying He;Zhengcai Xie;Qingqing Li;H. Niu
中科院分区：
文献类型：
--
作者：
Haiying He;Zhengcai Xie;Qingqing Li;H. Niu
采用基于平面波赝势和密度泛函理论的第一性原理计算方法研究了Mg在SnO 2中作为替代受主的形成能和电子结构.计算结果表明，Mg掺杂的SnO 2具有p型导电性，空穴态位于费米能级以上约0.5 eV处.发现MgSnatEF= 0的计算形成能显著低。由ε（0/−2）跃迁能级给出的电离能约为21 meV，表明Mg杂质确实充当了浅受主。
The formation energies and electronic structure of Mg as a substitutional acceptor in SnO2were investigated using first-principles calculations based on plane-wave pseudopotentials and density functional theory. The calculated results have shown that Mg-doped SnO2exhibits of p-type conductivity and the hole states are located around 0.5 eV above the Fermi level. The calculated formation energy of MgSnatEF= 0 was found to be significantly low. The ionization energy given by theε(0/−2) transition level is about 21 meV, indicating that the Mg impurity indeed acts as a shallow acceptor.