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理论计算研究半导体晶体表面能与能带各向异性对光生电荷分离的影响
Authors
赵仪
魏政德
Publication date
12 June 2018
Publisher
Abstract
利用半导体晶面工程促进电荷分离是提高光催化反应效率的重要措施之一,但如何理解和解释其分离机制还存在诸多争议.针对3个典型的半导体体系TiO2(锐钛矿)、Cu2WS4和SrTiO3,利用密度泛函理论计算,从表面能和体相能带的各向异性这两个角度来探讨它们对光生电子-空穴对分离的影响.结果表明,晶面表面能的差异是发生电荷分离的必要条件,而利用体相能带的各向异性能够解释实验中观测到的电荷分离方向.国家自然科学基金(21573175,21773191
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Last time updated on 10/06/2020