Unraveling atomic-scale origins of interfacial properties in CsPbBr 3 /M 2 O 5 (M = Nb, Ta) heterojunctions: a combined first-principles and experimental approach

作者：Menglong Gao, Yao Guo, Shiding Zhang, Yinghui Xue, Jianxin Li, Shuaishuai Hu, Haixiang Song, William Ka Kei Wu, Miaomiao Li, Huihui Zhao, Zhongyuan Zhou, Qing Shen · 发表于：Materials Horizons · 年份：2025 · DOI：10.1039/d5mh01004g · 被引用次数：2 · 研究领域：Inorganic Chemistry and Materials、Electronic and Structural Properties of Oxides、Advanced Semiconductor Detectors and Materials

First-principles calculations, in conjunction with experimental investigations, were utilized to probe the structural, stability, electronic, and optical properties of CsPbBr 3 /M 2 O 5 heterostructures.