Ab-initio Study of ZnS/CaF2(111) Heterostructures

• Main Authors: Yu-Hsien Wang, 王鈺憲
• Other Authors: Po-Liang Liu
• Format: Others
• Language: zh-TW
• Published: 2016
• Online Access: http://ndltd.ncl.edu.tw/handle/49909260455855541025

碩士 === 國立中興大學 === 精密工程學系所 === 104 === The density functional theory derived from first-principles was adopted to investigate the interface energy and the atomic arrangement for the ZnS heteroepitaxially grown on CaF2(111). The F-Zn bond formed at the interface between S-polar ZnS and CaF2 was found to be a key structure of including the lowest interface energy at -0.5463 eV/Å2 in either a Zn-rich and Ca-rich atmosphere. The band offset calculation agrees well with this result, including that the high quality ZnS thin film is possibly formed on CaF2(111).