中国物理B ›› 2016, Vol. 25 ›› Issue (12): 127101-127101.doi: 10.1088/1674-1056/25/12/127101
• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇 下一篇
Zong-Yan Zhao(赵宗彦), Wen Yang(杨雯), Pei-Zhi Yang(杨培志)
Zong-Yan Zhao(赵宗彦)1,2, Wen Yang(杨雯)3, Pei-Zhi Yang(杨培志)3
摘要:
To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe (including:bulk, (001) surface, and (110) surface) are calculated by DFT+U method in the present work. The calculated results are as follows. (i) The (110) surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. (ii) For O interstitial doping on SiGe (110) surface, the existences of energy states caused by O doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. (iii) The finding about decreased surface work function of O-doped SiGe (110) surface can confirm previous experimental observations. (iv) In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar cells in the future.
中图分类号: (Electron density of states and band structure of crystalline solids)