Interplay between External Strain and Oxygen Vacancies on Raman Spectra of SnO2  

作　　者：李廷会 李海涛 潘江洪 

机构地区：[1]College of Physical and Technology, Guangxi Normal University, Guilin 541004 [2]Department of Physics, Hebei Normal University for Nationalities, Chengde 067000

出　　处：《Chinese Physics Letters》2014年第7期141-144,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 61264008.

摘　　要：Comprehensive first-principle calculations on strained SnO2 crystal structure indicate that the formation energy of different types of oxygen vacancies depends on the external strain. Many novel Raman modes can be observed, their intensities and positions are strongly dependent on applied stain, which can be ascribed to crystal symmetry destruction by oxygen vacancies. Applied strain can compress/stretch distances between Sn and O atoms; therefore, Sn-O band vibration frequencies can be adjusted accordingly. Our calculated results disclose that the Raman spectra of SnO2 crystal structure with different types of oxygen vacancies are obviously different, which can be used to identify the oxygen vacancy types in strained Sn02 crystal structures.Comprehensive first-principle calculations on strained SnO2 crystal structure indicate that the formation energy of different types of oxygen vacancies depends on the external strain. Many novel Raman modes can be observed, their intensities and positions are strongly dependent on applied stain, which can be ascribed to crystal symmetry destruction by oxygen vacancies. Applied strain can compress/stretch distances between Sn and O atoms; therefore, Sn-O band vibration frequencies can be adjusted accordingly. Our calculated results disclose that the Raman spectra of SnO2 crystal structure with different types of oxygen vacancies are obviously different, which can be used to identify the oxygen vacancy types in strained Sn02 crystal structures.

分 类 号：O657.37[理学—分析化学] TN304.21[理学—化学]