文献类型：期刊文献

英文题名：Impact of interfacial vacancies on BaTiO3/Ge band alignment: A combined experimental and DFT study

作者：Wu, Jibao[1];Ge, Yangyang[1];Hu, Huiyong[2];Zheng, Xinlian[1];Liu, Qiongzhu[1];Jin, Ling[1];Li, Zhibin[1];Tan, Yongsheng[1];Zhang, Rui[1,3];Liu, Shiyan[1];Zhang, Hongpeng[4];Fang, Zebo[1]

机构：[1]Shaoxing Univ, Sch Math Informat, Shaoxing 312000, Peoples R China;[2]Xidian Univ, Sch Microelect, Wide Bandgap Semicond Technol Disciplines, State Key Lab, Xian 710071, Peoples R China;[3]Shaoxing Univ, Yuanpei Coll, Shaoxing 312000, Peoples R China;[4]Xiamen Univ Technol, Sch Optoelect & Commun Engn, Xiamen 361021, Peoples R China

年份：2025

卷号：712

外文期刊名：APPLIED SURFACE SCIENCE

收录：SCI-EXPANDED(收录号：WOS:001542331900006)、、EI(收录号：20253118878254)、Scopus(收录号：2-s2.0-105011769967)、WOS

基金：This work was supported by the Introduced Talent Scientific Research Launch Foundation of Shaoxing University (13011001002/232) .

语种：英文

外文关键词：Band alignment; BaTiO3/Ge; Heterojunction; Vacancies; Valence band offset

外文摘要：The band alignment of BaTiO3/Ge heterojunctions with and without interfacial vacancies are systematically investigated by experimental study and density functional theory (DFT) calculations. In this work, BaTiO3 films with different thickness were prepared on germanium (Ge) substrates via radio frequency magnetron sputtering at room temperature. The experimental results show that the valence band offset of BaTiO3/Ge(100) heterojunctions was determined to be 2.00 eV, indicating the formation of nested type I band alignment. And it is convinced that the oxygen vacancies exist at the BaTiO3/Ge surface commonly. The TiO2-terminated and BaOterminated BaTiO3/Ge(100) heterojunctions are studied in this manuscript. The calculation result exhibits BaOterminated BaTiO3/Ge surface has a 0.5878 eV valence band offset greater than the TiO2-terminated surface. The present of oxygen at the interface increase the valence offsets both of two types of heterojunctions. The Ba vacancy decrease the valence offset, while the Ti vacancy increase the offset energy, compared with the BaTiO3/ Ge system without interfacial vacancies. The investigation of this work may provide insights for design the high performance BaTiO3/Ge device and stability of the device.