Effects of substitution of group-V atoms for carbon or silicon atoms on optical properties of silicon carbide nanotubes

作     者：Ying-Ying Yang Pei Gong Wan-Duo Ma Rui Hao Xiao-Yong Fang 杨莹莹;龚裴;马婉铎;郝锐;房晓勇

作者机构：Key Laboratory for Microstructural Material Physics of Hebei ProvinceSchool of ScienceYanshan UniversityQinhuangdao 066004China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2021年第30卷第6期

页      面：602-609页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 11574261 and 51132002) the Natural Science Foundation of Hebei Province,China (Grant No. A2015203261) 

主　　题：silicon carbide nanotubes group-V doped optical properties first-principles theory 

摘      要：Silicon carbide nanotubes(SiCNTs) have broad application prospects in the field of micro-nanodevices due to their excellent physical properties. Based on first-principles, the difference between optical properties of SiCNTs where C atom or Si atom is replaced by group-V element is studied. The results show that the optical absorptions of SiCNTs doped by different elements are significantly different in the band of 600 nm–1500 nm. The differences in photoconductivity, caused by different doping elements, are reflected mainly in the band above 620 nm, the difference in dielectric function and refractive index of SiCNTs are reflected mainly in the band above 500 nm. Further analysis shows that SiCNTs doped with different elements change their band structures, resulting in the differences among their optical properties. The calculation of formation energy shows that SiCNTs are more stable when group-V element replaces Si atom, except N atom. These research results will be beneficial to the applications of SiC nanomaterials in optoelectronic devices and provide a theoretical basis for selecting the SiCNTs dopants.