Enhanced Photocatalytic Activity of ZnO for Water-splitting with Isovalent Anion-Cation Codoping: First-principles Calculations

doi:10.19596/j.cnki.1001-246x.8253

Abstract

Abstract:

We propose an isovalent anion-cation codoping approach to improve photoelectrochemical (PEC) water-splitting efficiency of ZnO for hydrogen production. First-principles calculations reveal that the isovalent codoping reduces the band gap to enhance optical absorption in visible light and suppresses electron-hole recombination centers to improve carrier mobility as well. Specifically, (Cd+Te) codoped ZnO may be a strong candidate for PEC water-splitting in virtue of its suitable band gap and matched band edge positions for water redox. This isovalent codoping approach could be applied in other wide-band-gap semiconductors for improving photocatalytic activity.

Key words: ZnO, photoelectrochemical water-splitting, isovalent anion-cation codoping, first-principles calculations, wide-band-gap semiconductors

CLC Number:

O472⁺.3

Jing PAN, Guohua SHEN. Enhanced Photocatalytic Activity of ZnO for Water-splitting with Isovalent Anion-Cation Codoping: First-principles Calculations[J]. Chinese Journal of Computational Physics, 2021, 38(3): 371-378.

Figures/Tables 6

References 35

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System	bond length			lattice		dipole	PBE-E_g	HSE-E_g	BGC	VBM	CBM
System	Zn-O	Cd-O	Zn-S/Te/Se	a	c	dipole	PBE-E_g	HSE-E_g	BGC	VBM	CBM
ZnO	0.200			0.326	0.524	2.822	0.8	3.37	-5.52	-7.20	-3.83
Cd	0.199	0.217		0.328	0.528	3.356	1.31	3.09
S	0.200		0.223	0.329	0.531	1.502	1.78	3.34
Se	0.200		0.232	0.330	0.534	1.175	1.68	3.18
Te	0.201		0.245	0.332	0.537	0.514	1.49	2.81
(Cd+S)	0.200	0.217	0.222	0.330	0.534	1.916	1.76	2.79	-5.34	-6.74	-3.95
(Cd+Se)	0.200	0.217	0.232	0.330	0.536	2.612	1.40	2.62	-5.10	-6.50	-3.88
(Cd+Te)	0.201	0.219	0.246	0.332	0.538	2.621	1.95	2.18	-4.84	-5.93	-3.75

System	bond length			lattice		dipole	PBE-E_g	HSE-E_g	BGC	VBM	CBM
System	Zn-O	Cd-O	Zn-S/Te/Se	a	c	dipole	PBE-E_g	HSE-E_g	BGC	VBM	CBM
ZnO	0.200			0.326	0.524	2.822	0.8	3.37	-5.52	-7.20	-3.83
Cd	0.199	0.217		0.328	0.528	3.356	1.31	3.09
S	0.200		0.223	0.329	0.531	1.502	1.78	3.34
Se	0.200		0.232	0.330	0.534	1.175	1.68	3.18
Te	0.201		0.245	0.332	0.537	0.514	1.49	2.81
(Cd+S)	0.200	0.217	0.222	0.330	0.534	1.916	1.76	2.79	-5.34	-6.74	-3.95
(Cd+Se)	0.200	0.217	0.232	0.330	0.536	2.612	1.40	2.62	-5.10	-6.50	-3.88
(Cd+Te)	0.201	0.219	0.246	0.332	0.538	2.621	1.95	2.18	-4.84	-5.93	-3.75

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