In-Ta共掺杂SnO2的第一性原理研究

摘要

The crystal structure,energy band structure and density of states of In,Ta co-doped SnO2 is investigated by the first principles calculation.The results show that the addition of In,Ta dopants could elevate the Fermi level into conduction band,decrease the band gap value,and enhance the absorption ability of infrared.When adding quantity of In and Ta is 12.5％ or 25％,the system shows performance of insulator properties.When the content of In is fixed,the increase of content of Ta will improve thermal stability and the system acts as metal.%利用第一性原理计算In和Ta掺杂SnO2的晶体结构、电子能带和态密度.结果表明In、Ta的加入,令费米能级上移进入导带,带隙值减小,红外吸收能力增强;当In和Ta掺入量相同(12.5％或25％时),表现为绝缘体性质;当In的含量一定,Ta含量的增加会提高结构热稳定性,且表现为金属性质.