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Band‐Structure Engineering of ZnO by Anion–Cation Co‐Doping for Enhanced Photo‐Electrochemical Activity
Author(s) -
Pan Jing,
Wang Shudong,
Chen Qian,
Hu Jingguo,
Wang Jinlan
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201301059
Subject(s) - doping , dopant , electrochemistry , band gap , density functional theory , materials science , absorption (acoustics) , absorption edge , ion , water splitting , visible spectrum , electronic band structure , optoelectronics , chemistry , photochemistry , catalysis , computational chemistry , electrode , condensed matter physics , photocatalysis , physics , biochemistry , organic chemistry , composite material
To look for efficient visible light‐driven catalysts for photo‐electrochemical (PEC) water‐splitting, the band structure and optical absorption of monodoped, compensated, and noncompensated n–p pairs of co‐doped bulk ZnO are systemically studied by using both general gradient approximation and hybrid density functional theory approaches (PBE and HSE). Calculations show that n–p co‐doping cannot only enhance the stability that stems from the strong electrostatic attraction between the n‐ and p‐type dopants, but also effectively reduce the band‐gap of ZnO. More importantly, compensated (Ti+C) and noncompensated (Sc+C) and (Cr+C) co‐doped ZnO may be compelling candidates for PEC water‐splitting because of their narrowed band‐gaps, potentially reduced electron–hole recombination centers, appropriate band‐edge positions, enhanced optical absorption, and good stability.