异质结
带偏移量
材料科学
导带
凝聚态物理
偏移量(计算机科学)
锐钛矿
氧气
价带
外延
空位缺陷
光电子学
带隙
化学
纳米技术
物理
电子
计算机科学
生物化学
有机化学
图层(电子)
量子力学
光催化
催化作用
程序设计语言
作者
Nunzio Roberto D’Amico,Giovanni Cantele,D. Ninno
摘要
We report on first principles calculations of the properties of the epitaxial SrTiO3−TiO2 (anatase) heterojunction, with an emphasis on the electronic band profile and lineup at the interface. The valence and conduction band offsets are calculated as a function of the number of anatase layers deposited onto the SrTiO3, as well as of the position of an oxygen vacancy with respect to the interface. It is shown that the presence of oxygen vacancies in the SrTiO3 is a way to effectively lower the barrier heights at the interface. Our results are in agreement with recent experiments reporting nearly zero band offset.
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