【摘要】 基于密度泛函理论的第一性原理方法,使用软件构建了Sb、La单掺杂与共掺杂SnO₂的超晶胞模型,几何优化并计算分析其晶体结构、能带结构、态密度及布居。结果显示:与单掺杂比,La-Sb共掺后的热稳定性最高,仍是直接带隙材料。Sb的5s、5p态和La的5p态在导带底引入杂质能级,使得导带下移,带隙变小,载流子跃迁所需的能量减少;共掺杂时电子共有化程度最高,电子转移加剧。共掺杂后SnO₂材料的导电性能改善最好,分析结果可作为后续材料发展的理论依据。更多还原

【Abstract】 The supercell models about Sb, La single-doped and co-doped SnO₂ were constructed by software based on the first principle method of density functional theory. The crystal structure, band structure, density of states and population were calculated by geometrically optimizing these models. The results showed that the thermal stability of La-Sb co-doped material was the highest, and it was still the direct band gap material after doping. Because the 5 s, 5 p states of Sb atom and 5 p states of La atom could introduce impurity levels into the bottom of the conduction band, the conduction band move down, the band gap became smaller, and the energy required for the carrier’s transition decreased. As co-doping, the degree of electron co-ownership was the highest, and the electron transfer was intensified. After co-doping, the conductivity of SnO₂ material increased the most. The analysis results could be used as the theoretical basis for the development for materials in the future.更多还原