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In掺杂含氧空位的SnO2的第一性原理研究

Bo-cheng LEI,Tong XIA,Dan-feng LIU,Gui-an LIU,Can ZHAO,Li-li ZHANG

Journal of Ili Normal University(Natural Science Edition)（2018）

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Abstract
利用第一性原理密度泛函理论,计算了纯SnO2,In和氧空位单掺及共掺后SnO2体系的电子结构和光学性质.计算结果表明:在电子结构方面,共掺体系的禁带宽度值最小,表明电子从价带激发到导带所需的能量最小;在光学性质方面,掺杂体系都发生了红移,其中In和氧空位共掺体系的红移程度最大.
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