Ab Initio Positioning of the Valence and Conduction Bands of Bulk Photocatalysts: Proposition of Absolute Reference Energy | Zendy

Tilak Das | Zendy; Xavier Rocquefelte | Zendy; Stéphane Jobic | Zendy

Open Access

Ab Initio Positioning of the Valence and Conduction Bands of Bulk Photocatalysts: Proposition of Absolute Reference Energy

Author(s) -

Tilak Das,

Xavier Rocquefelte,

Stéphane Jobic

Publication year - 2020

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/acs.jpcc.0c04003

Subject(s) - band gap , ab initio , wurtzite crystal structure , hybrid functional , semimetal , materials science , rutile , density functional theory , ab initio quantum chemistry methods , electronic band structure , valence (chemistry) , direct and indirect band gaps , graphene , conduction band , atomic physics , oxide , chemistry , molecular physics , condensed matter physics , computational chemistry , nanotechnology , optoelectronics , crystallography , electron , physics , quantum mechanics , molecule , organic chemistry , hexagonal crystal system , metallurgy

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