Phase Stability Diagrams of Group 6 Magneli Oxides and Their Implications for Photon-Assisted Applications

被引:46
作者
Lee, Yun-Jae [1 ,2 ]
Lee, Taehun [1 ,2 ]
Soon, Aloysius [1 ,2 ]
机构
[1] Yonsei Univ, Dept Mat Sci & Engn, Seoul 03722, South Korea
[2] Yonsei Univ, Ctr Artificial Synesthesia Mat Discovery, Seoul 03722, South Korea
关键词
TOTAL-ENERGY CALCULATIONS; TUNGSTEN-OXIDE; CRYSTAL-STRUCTURE; MOLYBDENUM OXIDE; WATER OXIDATION; EFFICIENT; BAND;
D O I
10.1021/acs.chemmater.9b01430
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Controlling the stoichiometry and metastability in functional oxides is often the key to enhance their performance for a range of important oxide-based technological applications. In this work, using the recently developed meta-generalized-gradient approximation (GGA) and hybrid density functional theory calculations, we study both stoichiometric and substoichiometric (Magneli) oxides of tungsten and molybdenum, focusing on their structural parameters, growth thermodynamics, and electronic structure for targeted photo-related applications. We report that the substoichiometric Magneli phases of tungsten oxides (namely, W5O14 and W18O49) are found to be stable under both gas-and solution-based synthesis environment, whereas the substoichiometric Magneli phases of molybdenum oxides (namely, Mo9O26, Mo5O14, and Mo4O11) prefer to form only under gas-phase synthesis. We highlight how these n-doped substoichiometric Magneli heavy metal oxides are indeed the choice candidate materials for solar water splitting (within the Z-scheme) and act as interfacial hole transport layers for the next-generation photodevices.
引用
收藏
页码:4282 / 4290
页数:9
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