单轴应变对CuO光吸收谱影响的密度泛函理论研究  

Study on the effect of uniaxial strain on CuO optical absorption spectra based on density functional theory

作　　者：陈余[1] 邢永明[1] CHEN Yu;XING Yongming(School of Science,Inner Mongolia University of Technology, Hohhot 010051, China)

机构地区：[1]内蒙古工业大学理学院,呼和浩特010051

出　　处：《功能材料》2019年第1期1188-1191,共4页Journal of Functional Materials

基　　金：内蒙古自治区博士研究生科研创新资助项目(B20171012801Z);内蒙古工业大学科学研究资助项目(X201712)

摘　　要：基于密度泛函理论计算了单轴应变对CuO吸收谱的影响。在可见光范围内,施加负应变时,吸收峰呈现出蓝移现象;施加正应变时,吸收峰呈现出红移现象;εz增加到6%以后,吸收谱不存在吸收峰。在红外光范围内:施加负应变时,εx造成吸收峰呈现红移现象,εz造成吸收峰呈现蓝移现象;施加正应变时,εy造成吸收峰呈现红移现象,εz造成吸收峰呈现蓝移现象;εx增加到4%以后,吸收谱不存在吸收峰。The effect of uniaxial strain on CuO absorption spectra was calculated based on density functional theory. In the visible range, when the negative strain was applied, the absorption peak showed a blue-shifted. When a positive strain was applied, the absorption peak exhibited a red-shifted. After the ε z increased to 6%, there was no absorption peak in the absorption spectrum. In the infrared range when a negative strain was applied, the ε x caused the absorption peak to appear red-shifted and the ε z caused to appear blue-shifted. When a positive strain was applied, the ε y caused the absorption peak to appear red-shifted and the ε z caused to appear blue-shifted. After the ε x increased to 4%, there was no absorption peak in the absorption spectrum.

关 键 词：氧化铜 密度泛函理论 吸收谱 吸收峰 

分 类 号：O472.3[理学—半导体物理]