Open AccessFirst-principles study of Ag2ZnSnS4 as a photocatalyst
Author(s) -
Dan Huang,
Zhiping Ju,
Changsheng Li,
Changliang Yao,
Jin Guo
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.247101
Subject(s) - homojunction , photocatalysis , band offset , density functional theory , materials science , offset (computer science) , enhanced data rates for gsm evolution , band gap , electronic band structure , water splitting , optoelectronics , nanotechnology , computer science , chemical engineering , engineering physics , computational chemistry , condensed matter physics , catalysis , physics , chemistry , valence band , doping , telecommunications , organic chemistry , programming language , engineering
By using the first-principles calculation based on density functional theory, we propose some approaches to improving the efficiency for the photocatalyst Ag2ZnSnS4 from a theoretical aspect. Comparing its band edge positions with those of other similar compounds, we find that Cu, Ge codoping can adjust both the band gaps and band edge positions of Ag2ZnSnS4 at the same time, which can optimize its band structure for water splitting. In addition, Ag2ZnSnS4 has a type-Ⅱ band offset with another photocatalyst CuGaSe2. Preparation of its homojunction can also improve their efficiencies of photocatalysis hydrolyzation.