A direct Z-scheme MoSi2N4/BlueP vdW heterostructure for photocatalytic overall water splitting

被引：49

作者：

Chen Xuefeng ^{[1
,2
]}

Han Wenna ^{[1
,2
]}

Jia Minglei ^{[1
,2
]}

Ren Fengzhu ^{[1
,2
]}

Peng Chengxiao ^{[1
,2
]}

Gu Qinfen ^{[3
]}

Wang Bing ^{[1
,2
]}

Yin Huabing ^{[1
,2
]}

机构：

[1] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China

[2] Int Joint Res Lab New Energy Mat & Devices Henan, Kaifeng 475004, Peoples R China

[3] ANSTO, Australian Synchrotron, 800 Blackburn Rd, Clayton, Vic 3168, Australia

来源：

JOURNAL OF PHYSICS D-APPLIED PHYSICS | 2022年 / 55卷 / 21期

关键词：

heterostructure; Z-scheme; monolayers; water splitting; photocatalyst; DENSITY-FUNCTIONAL THEORY; DER-WAALS HETEROSTRUCTURE; ELECTRONIC-STRUCTURE; HYDROGEN-PRODUCTION; CHARGE-TRANSFER; VISIBLE-LIGHT; PERFORMANCE; PHASE;

D O I：

10.1088/1361-6463/ac5662

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Building novel van der Waals (vdW) heterostructures is a feasible method to expand material properties and applications. A MoSi2N4/blue phosphorus (BlueP) heterostructure is designed and investigated as a potential photocatalytic candidate by first-principle calculations. Based on the band alignment and electron transfer, MoSi2N4/BlueP exhibits the characteristics of direct Z-scheme vdW heterostructure, which is favorable for the spatial separation of photogenerated carriers and retains a strong redox capacity. Moreover, the MoSi2N4/BlueP possesses suitable band-edge positions for overall water splitting. Compared with the light absorption of two monolayer materials, the heterostructure has a stronger light absorption from the visible to ultraviolet region. The solar to hydrogen conversion efficiency can reach 21.1% for the heterostructure, which is over three-fold and four-fold as great as that of pristine MoSi2N4 and BlueP monolayers, respectively. All the results show that the MoSi2N4/BlueP heterostructure is a promising photocatalyst for overall water splitting, and it provides new possibilities for designing high-efficiency photocatalysts.

引用

页数：10

共 64 条

[1] Intriguing electronic structure and photocatalytic performance of blueP-SMSe and blueP-SeMS (M = Mo, W) van der Waals heterostructures [J].

Ahmad, S. ;

Ahmad, Iftikhar ;

Van, N. ;

Amin, B. .

RSC ADVANCES, 2020, 10 (62) :38114-38119

[2]

[Anonymous], 2003, J CHEM PHYS, DOI DOI 10.1063/1.1564060

[3] A van der Waals heterostructure of MoS2/MoSi2N4: a first-principles study [J].

Bafekry, A. ;

Faraji, M. ;

Ziabari, A. Abdollahzadeh ;

Fadlallah, M. M. ;

Nguyen, Chuong, V ;

Ghergherehchi, M. ;

Feghhi, S. A. H. .

NEW JOURNAL OF CHEMISTRY, 2021, 45 (18) :8291-8296

[4] MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties [J].

Bafekry, A. ;

Faraji, M. ;

Hoat, D. M. ;

Shahrokhi, M. ;

Fadlallah, M. M. ;

Shojaei, F. ;

Feghhi, S. A. H. ;

Ghergherehchi, M. ;

Gogova, D. .

JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2021, 54 (15)

[5] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[6] Two-dimensional van der Waals electrical contact to monolayer MoSi2N4 [J].

Cao, Liemao ;

Zhou, Guanghui ;

Wang, Qianqian ;

Ang, L. K. ;

Ang, Yee Sin .

APPLIED PHYSICS LETTERS, 2021, 118 (01)

[7] DFT investigation on direct Z-scheme photocatalyst for overall water splitting: MoTe2/BAs van der Waals heterostructure [J].

Cao, Moyun ;

Ni, Lei ;

Wang, Zhu ;

Liu, Jian ;

Tian, Ye ;

Zhang, Yan ;

Wei, Xing ;

Guo, Tingting ;

Fan, Jibin ;

Duan, Li .

APPLIED SURFACE SCIENCE, 2021, 551 (551)

[8] Electrical and Optical Properties of Germanene on Single-Layer BeO Substrate [J].

Chen, Xianping ;

Sun, Xiang ;

Jiang, Junke ;

Liang, Qinhua ;

Yang, Qun ;

Meng, Ruishen .

JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (36) :20350-20356

[9] Accelerating materials development for photoelectrochemical hydrogen production: Standards for methods, definitions, and reporting protocols [J].

Chen, Zhebo ;

Jaramillo, Thomas F. ;

Deutsch, Todd G. ;

Kleiman-Shwarsctein, Alan ;

Forman, Arnold J. ;

Gaillard, Nicolas ;

Garland, Roxanne ;

Takanabe, Kazuhiro ;

Heske, Clemens ;

Sunkara, Mahendra ;

McFarland, Eric W. ;

Domen, Kazunari ;

Miller, Eric L. ;

Turner, John A. ;

Dinh, Huyen N. .

JOURNAL OF MATERIALS RESEARCH, 2010, 25 (01) :3-16

[10]

Deng DH, 2016, NAT NANOTECHNOL, V11, P218, DOI [10.1038/NNANO.2015.340, 10.1038/nnano.2015.340]

← 1 2 3 4 5 6 7 →