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[1]王国锋,李延杰,钟丹霞,等.第一性原理研究Mn重掺杂对β-Ga2O3的电子结构和光学性能的影响[J].浙江理工大学学报,2014,31-32(自科5):586-592.
 WANG Guo feng,LI Yan jie,ZHONG Dan xia,et al.Study of Effects of Heavy Mn Doping on Electronic Structure and Optical Property of β Ga 2O 3 with the First Principle[J].Journal of Zhejiang Sci-Tech University,2014,31-32(自科5):586-592.
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第一性原理研究Mn重掺杂对β-Ga2O3的电子结构和光学性能的影响()
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浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第31-32卷
期数:
2014年自科5期
页码:
586-592
栏目:
物理与化学
出版日期:
2014-09-10

文章信息/Info

Title:
Study of Effects of Heavy Mn Doping on Electronic Structure and Optical Property of β Ga 2O 3 with the First Principle
文章编号:
1673-3851 (2014) 05-0586-07
作者:
王国锋 李延杰 钟丹霞 王顺利 崔灿 李培刚
浙江理工大学光电材料与器件中心, 杭州 310018
Author(s):
WANG Guofeng LI Yanjie ZHONG Danxia WANG Shunli CUI Can LI Peigang
Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University,Hangzhou 310018, China
关键词:
β Ga 2O 3 能带结构 光学性能 第一性原理
分类号:
O469,O471.5
文献标志码:
A
摘要:
采用基于密度泛函理论的第一性原理研究了Mn重掺杂对β Ga 2O 3物理性能的影响。建立了β Ga 2O 3模型,用Mn原子部分替代Ga原子构建Ga 2 x Mn x O 3的超胞模型,实现对β Ga 2O 3的掺杂,分别对 x 等于0.0625、0 125和0.25的模型进行了几何结构优化,获得稳定的晶格结构和晶胞参数,并对它们的能带结构、态密度和光学性能等进行分析。计算结果表明:Mn掺杂后,禁带宽度减小,费米能级上移进入导带,增大了载流子浓度,提高了体系的电导率;介电函数的虚部有明显的变化;β Ga 2O 3在400~700 nm的范围内,吸收系数和反射率均有不同程度的降低,与未掺杂的β Ga 2O 3相比,能量损失谱的峰值发生了红移。

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期: 2013-12-13
基金项目: 国家自然科学基金(61274017,11074220,51072182,51172208);浙江省大学生科技创新活动计划(2013R406041);浙江省钱江人才计划(QJD1202004)
作者简介: 王国锋(1986-),男,河南信阳人,硕士研究生,主要从事纳米材料测量的研究
通信作者: 李培刚,E-mail:peigangli@163.com
更新日期/Last Update: 2014-09-26