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基于第一性原理,采用平面波赝势方法,计算并分析了CdSxSe1-x的晶体结构和电子结构及不同含量的S含量对CdSxSe1-x合金体系性质的影响。计算结果表明,由S部分或全部取代Se后,所形成CdSxSe1-x三元合金晶体的晶格常数随着S含量的增加呈线性减小趋势,除S和Se的比例为1∶1外,其他比例的合金晶体所属晶系没有变化,禁带宽度随着S含量的增加逐渐增加;随着S含量的增加,态密度的峰值逐渐向高能量方向偏移;通过对S替代后体系的差分电荷密度分析发现,S元素的替代后,整个体系的电荷进行了重新分布。
Based on the first principle, the effects of crystal structure and electronic structure of CdSxSe1-x and the content of S with different content on the properties of CdSxSe1-x alloy were calculated and analyzed by plane-wave pseudopotential method. The calculated results show that the lattice constants of CdSxSe1-x ternary alloy formed by the partial or total substitution of S show a linear decreasing trend with the increase of S content. Except that the ratio of S and Se is 1: 1, The crystallinity of the alloy with other proportions did not change, and the forbidden band width increased with the increase of S content. With the increase of S content, the peak value of the state density gradually shifted to the high energy direction. By comparing the difference of S substitution system Charge density analysis found that after the replacement of S element, the charge of the whole system was redistributed.