First-principles Study of Direct Z-scheme In2SSe/Sb Heterostructure as Photocatalyst for Water Splitting

doi:10.7503/cjcu20230145

Abstract

Abstract:

The photocatalytic properties of two-dimensional In₂SSe/Sb van der Waals heterostructure were investi-gated via first-principles method. The results show that In₂SSe/Sb heterostructure possesses the staggered band alignments with a direct band gap of 0.82 eV. As the built-in electric field is pointing from Sb to In₂SSe at the interface， the In₂SSe/Sb heterostructure exhibits type-Z mode， which is beneficial for effective electron-holes separations. Moreover， its band edges straddle water redox potentials and a strong optical absorption spectrum from visible light to ultraviolet light is obtained. Our study would offer theoretical understanding for designing In₂SSe/Sb van der Waals heterostructure.

Key words: In₂SSe/Sb, van der Waals heterostructure, First-principle, Photocatalysis

CLC Number:

O641.12

TrendMD:

CAO Shengzhe, HUANG Xin, YANG Zhihong. First-principles Study of Direct Z-scheme In₂SSe/Sb Heterostructure as Photocatalyst for Water Splitting[J]. Chem. J. Chinese Universities, 2023, 44(8): 20230145.

Figures/Tables 7

References 26

1	Fujishima A.， Honda K.， Nature， 1972， 238（5358）， 37—38
2	Zhu J.， Zäch M.， Curr. Opin. Colloid. Interface. Sci.， 2009， 4（14）， 260—269
3	Lü T. Y， Liao X. X.， Wang H. Q.， Zheng J. C.， J. Mater. Chem.， 2012， 22（19）， 10062—10068
4	Li H.， Zhou Y.， Tu W.， Ye J.， Zou Z.， Adv. Funct. Mater.， 2015， 25（7）， 998—1013
5	Bai Y.， Zhang Q.， Xu N.， Deng K.， Kan E.， Appl. Surf. Sci.， 2019， 478， 522—531
6	da Silva R.， Barbosa R.， Mancano R. R.， Duraes N.， Pontes R. B.， Miwa R. H.， Padilha J. E.， ACS Appl. Nano Mater.， 2019， 2（2）， 890—897
7	Zhang S.， Yan Z.， Li Y.， Chen Z.， Zeng H.， Angew. Chem. Int. Ed.， 2015， 54（10）， 3112—3115
8	Pizzi G.， Gibertini M.， Dib E.， Marzari N.， Iannaccone G.， Fiori G.， Nat. Commun.， 2016， 7（1）， 12585
9	Zhang J.， Xu C. Y.， Guo Z. X.， Han L. P.， Phys. Chem. Chem. Phys.， 2022， 24（36）， 22000—22006
10	Huang A.， Shi W.， Wang Z.， J. Phys. Chem. C， 2019， 123（18）， 11388—11396
11	Blöchl P. E.， Phys. Rev. B， 1994， 50（24）， 17953
12	Kresse G.， Hafner J.， Phys. Rev. B， 1993， 47（1）， 558
13	Perdew J. P.， Chevary J. A.， Vosko S. H.， Jackson K. A.， Pederson M. R.， Singh D. J.， Fiolhais C.， Phys. Rev. B， 1992， 46（11）， 6671
14	Huang X.， Cui Z.， Shu X.， Dong H.， Weng Y.， Wang Y.， Yang Z.， Phys. Rev. Mater.， 2022， 6（3）， 034010
15	Monkhorst H. J.， Pack J. D.， Phys. Rev. B， 1976， 13（12）， 5188
16	Perdew J. P.， Burke K.， Ernzerhof M.， Phys. Rev. Lett.， 1996， 77（18）， 3865
17	Grimme S.， J. Comput. Chem.， 2006， 27（15）， 1787—1799
18	Cui Z.， Wang X.， Li E.， Ding Y.， Sun C.， Sun M.， Nanoscale Res. Lett.， 2018， 13（1）， 1—9
19	Toroker M. C.， Kanan D. K.， Alidoust N.， Isseroff L. Y.， Liao P.， Carter E. A.， Phys. Chem. Chem. Phys.， 2011， 13（37）， 16644—16654
20	Kresse G.， Furthmüller J.， Phys. Rev. B， 1996， 54， 11169—11186
21	Knupfer M.， Appl. Phys. A， 2003， 77， 623—626
22	Chen X.， Tian F.， Persson C.， Duan W.， Chen N. X.， Sci. Rep.， 2013， 3（1）， 1—5
23	Zhang S. J.， Li G. H.， Hua J.， Shi Z.， Zhang G. H.， Yuan H. M.， Yao B.， Feng S. H.， Chem. J. Chinese Universities， 2009， 30（2）， 227—230
	张士晶，李光华，华佳，施展，张刚华，袁宏明，姚斌，冯守华. 高等学校化学学报， 2009， 30（2）， 227—230
24	Xu Q.， Zhang L.， Yu J.， Wageh S.， Al⁃Ghamdi A. A.， Jaroniec M.， Mater. Today， 2018， 21（10）， 1042—1063
25	Zhang X.， Chen A.， Zhang Z.， Jiao M.， Zhou Z.， Nanoscale Adv.， 2019， 1（1）， 154—161
26	Chen S.， Wang L. W.， Chem. Mater.， 2012， 24（18）， 3659—3666

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First-principles Study of Direct Z-scheme In₂SSe/Sb Heterostructure as Photocatalyst for Water Splitting

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