为了研究ZnO掺Sb后电子结构和光学性质的变化,采用基于密度泛函理论对纯净ZnO和Sb掺杂ZnO两种结构进行第一性原理的计算.计算结果表明:随着Sb的掺入,体系的晶格常数变大,键长增加,体积变大,系统总能增大.能带中价带和导带数目明显变密,费米能级进入导带,体系逐渐呈金属性,带隙明显展宽.在光学性质方面,主吸收峰的左边出现了新的吸收峰,是由导带上的Zn-4s和Sb-5p轨道杂化电子跃迁所致；同时介电函数虚部波峰发生一定程度的升高,实部静态介电常数也明显增大.
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