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Ge掺杂SiC电学和光学特性的理论研究

Theoretical Study of Electrical and Optical Properties of Ge-Doped 6H-SiC

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摘要

基于第一性原理的密度泛函理论(DFT)赝势平面波方法,对Ge 掺杂(GexSi1-xC)的6H-SiC 电学、光学特性进行了理论计算和分析。杂质形成能的计算结果表明,Ge 原子占据Si 位后能量更低,更加稳定。通过对电子结构、态密度和光学性质的比较发现,6H-SiC 的价带顶主要由C 的2 p 态占据,而导带底由Si 的3 p 态占据。随着更多的Ge 掺入,导带底位置逐渐由Si 的3 p 态电子决定转变为Ge 的4 p 态电子决定,同时导带底向低能方向移动,带隙变窄。比较介电常数发现,对Ge 掺入最多的Ge0.333Si0.667C,其电子跃迁机理比6H-SiC 简单,吸收边及最大吸收峰分别向低能方向红移了0.9 eV 及3.5 eV。

Abstract

Electronic structure and optical properties of Ge- doped 6H- SiC (GexSi1- xC) are calculated by ultrasoft pseudopotential technology of total energy- plane wave based on the density functional theory. The formation energy of impurities illustrates that Ge dopants prefer to occupy the substitutional Si sites for lower energy and more stable state. Analysis band structures, density of states and optoelectronic characteristics of 6H-SiC shows that the valence band maximum is determined by C-2p states and the conduction band minimum is occupied by the Si-3p orbital. With more Ge content is incorporated within the structure, the conduction band minimum of GexSi1- xC has moved to lower energy and changes to be determined by Ge- 4p states. Dielectric function illustrates that the electronic transition in Ge0.333Si0.667C which has a maximum Ge content is more simple than in 6H- SiC, and it′ s absorption edge and peaks are red- shifted to lower energy by 0.9 eV and 3.5 eV, respectively.

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中图分类号:TN304.01

DOI:10.3788/lop52.061607

所属栏目:材料

基金项目:国家自然基金(51402230),陕西省教育厅自然科学基金(14JK1302),国家电网公司科技项目(5455DW140003,5455DW130008),北京市科技计划项目(D13110300190000)

收稿日期:2014-12-24

修改稿日期:2014-02-05

网络出版日期:2015-04-06

作者单位    点击查看

臧源:西安理工大学电子工程系, 陕西 西安 710048
曹琳:西安理工大学电子工程系, 陕西 西安 710048
李连碧:西安理工大学电子工程系, 陕西 西安 710048
林涛:西安理工大学电子工程系, 陕西 西安 710048
杨霏:国网智能电网研究院电工新材料及微电子研究所, 北京 102211

联系人作者:臧源(zangyuan@xaut.edu.cn)

备注:臧源(1982—),男,硕士,讲师,主要从事新型半导体材料的制备和光控半导体器件的研制。

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引用该论文

Zang Yuan,Cao Lin,Li Lianbi,Lin Tao,Fei Yang. Theoretical Study of Electrical and Optical Properties of Ge-Doped 6H-SiC[J]. Laser & Optoelectronics Progress, 2015, 52(6): 061607

臧源,曹琳,李连碧,林涛,杨霏. Ge掺杂SiC电学和光学特性的理论研究[J]. 激光与光电子学进展, 2015, 52(6): 061607

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