First-principle study of electronic structures of Y-doped Mg2Si

摘要：

The formation energy, structure relaxation and electronic structure of Mg2Si and Y-doped Mg2Si are investigated using first-principle calculations based the density functional theory. The general gradient approximation was used to treat the exchange and correlation potential. The calculated electronic structure shows that Mg2Si is a semiconductor with a direct gap of 0.27eV at G point. The preferential substitution site of Y inside Mg2Si is determined to be Mg. Y-doping makes the Si atoms around the impurity outward relaxation and increases the Seebeck coefficient, electrical conductivity and thermal conductivity of Mg2Si crystals simultaneously.

关键词： Mg2Si Y Thermoelectric material Electronic structure

作者: Fan Wen-hao Chen Rui-xue Han Pei-de Meng Qing-sen

作者单位: Department of Material Science and Engineering, Taiyuan University of Technology,Taiyuan 030024, Chi Department of Material Science and Engineering, Taiyuan University of Technology,Taiyuan 030024, Chi Department of Material Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, Ch

会议类型: 国际会议

会议名称: 11th IUMRS International Conference in Asia(第十一届国际材联亚洲材料大会 IUMRS-ICA 2010)

会议地点: 青岛

会议语种:英文

页码: 102-107

在线出版日期: 2010-09-25（万方平台首次上网日期，不代表论文的发表时间）