中文摘要：

运用Materials Studio软件对半导体材料Ca2Si的电子结构进行了计算，结果表明，Ca2Si材料为直接带隙类型材料，计算值比实验测量值小．Ca2Si的价带由Ca的4s、4p、3d态和Si的3p态构成；Ca2Si的导带主要是由钙的3d、4s、4p态构成，硅的3s、3p对导带的贡献相对要小得多．

英文摘要：

Ca2Si is composed of two natural abundant and nontoxic chemical elements and is considered to be one of the most promising ecological semiconductor materials. This paper deals with the systematic calculation of the electronic structure of Ca2Si by Materials Studio Package. The results show that Ca2Si is a direct semiconductor independently of the phases,and the calculated values are much lower than the actual measured value.The valence bands of Ca2Si are composed of Ca 4s, 4p, 3d as well as of Si 3p. The conduction bands are mainly composed of the Ca 4s, 4p, 3d states ,and the contributions of Si 3s, 3p to the conduction bands are relatively small.