SHI Ruqiana， ZHENG Shukaia,b， ZHOU Penglia， HE Jingfanga ， YAN Xiaobinga ， LIU Leia,b
（a. College of Electronic and Informational Engineering; b. Research Center for Computational Materials and Device Simulation， Hebei University, Baoding 071002, China）
Abstract: Electronic structures and optical property of pure 4H -SiC，N doped，Al doped and N-Al co-doped 4H-SiC were calculated using the plan wave ultra-soft pseudo-potential method based on the density functional theory. The results indicate that the lattice is expanded and the forbidden band width is decreased due to the doping. The doping introduces impurity energy into the forbidden band. Doping of N or Al extends the visible and infrared absorption of 4H-SiC. The N-Al co-doped 4H-SiC does not show this phenomenon and has a winder transmission window and a lower absorption coefficient in ultraviolet band than the pure 4H-SiC.
Keywords: first principle; doping; optical property
中图分类号：O641.12+1 文献标志码：A
文章编号：1008-5548（2014）03-0070-06
DOI:10.13732/j.issn.1008-5548.2014.03.017
收稿日期：2013-08-29， 修回日期：2013-09-29，在线出版时间：2014-06-24。
基金项目：河北省自然科学基金项目，编号：E2012201088，F2013201196。
第一作者简介：史 茹 倩（1991—），女，本 科 生，研究方向为材料计算。E-mail:shiruq@126.com。
通信作者简介：郑树凯（1974—），男，博士，副教授，研究方向为环境净化材料的制备与表征。 E-mail: zhshk@126.com
