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Frontispiece: Rational Design of Semiconductor Heterojunctions for Photocatalysis
Author(s) -
Di Liberto Giovanni,
Cipriano Luis A.,
Tosoni Sergio,
Pacchioni Gianfranco
Publication year - 2021
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202185362
Subject(s) - heterojunction , photocatalysis , semiconductor , valence (chemistry) , materials science , rational design , conduction band , atomic units , characterization (materials science) , nanotechnology , complement (music) , semiconductor materials , optoelectronics , computer science , engineering physics , chemistry , physics , quantum mechanics , catalysis , biochemistry , organic chemistry , complementation , electron , gene , phenotype
Accurate electronic structure calculations have an increasingly importance to complement experimental characterization tools in the atomic‐scale design of semiconductor heterojunctions for photocatalysis. Pros and cons of various aspects that influence an accurate prediction of the offsets of valence and conduction bands, which is fundamental to improve photoactivity, are discussed in the Minireview by G. Pacchioni on page 13306 ff.