Highly Efficient Polarized GeS/MoSe2 van der Waals Heterostructure for Water Splitting from Ultraviolet to Near-Infrared Light

被引：12

作者：

Gu, Di ^{[1
,2
,3
]}

Tao, Xiaoma ^{[1
]}

Chen, Hongmei ^{[1
]}

Zhu, Weiling ^{[3
]}

Ouyang, Yifang ^{[1
]}

Du, Yong ^{[4
]}

Peng, Qing ^{[5
]}

机构：

[1] Guangxi Univ, Sch Phys Sci & Technol, Nanning 530004, Peoples R China

[2] Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

[3] Guangdong Univ Petrochem Technol, Sch Sci, Dept Phys, Maoming 525000, Guangdong, Peoples R China

[4] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China

[5] Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA

来源：

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2020年 / 14卷 / 01期

基金：

中国国家自然科学基金;

关键词：

GeS; MoSe2; polarized materials; van der Waals heterostructures; water splitting; HYDROGEN-PRODUCTION; PHOTOCATALYTIC DECOMPOSITION; ELECTRONIC-STRUCTURES; OPTICAL-ABSORPTION; H-2; MONOLAYER; SPECTRUM; DICHALCOGENIDES; NANOSHEETS; TIO2;

D O I：

10.1002/pssr.201900582

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A high-efficiency photocatalyst is critical for water splitting by solar light. Herein, via first principles calculations, the 2D polarized GeS/MoSe2 van der Waals (vdW) heterostructure is proposed as an efficient water redox photocatalyst. The performance of GeS/MoSe2 heterostructure is better than isolated materials, as the properties of GeS monolayer and MoSe2 monolayer are complementary by forming vdW heterostructure. GeS/MoSe2 heterostructure possesses suitable bandgap, dipole-induced internal electric field, and excellent solar absorption performance. The band alignments of GeS/MoSe2 heterostructure are suitable compared with the redox potential of water. It is feasible to tune the optoelectronic properties and enhance photocatalytic activity of GeS/MoSe2 heterostructure via strain engineering. Biaxial compressive strain range from -2% to -3% induces the direct bandgap characteristic in GeS/MoSe2 heterostructure. The results suggest that 2D polarized GeS/MoSe2 vdW heterostructure is a potential novel high-efficiency photocatalyst for water splitting under a wide range of spectra from ultraviolet to near infrared.

引用

页数：9

共 71 条

[31] Van der Waals density functionals applied to solids [J].

Klimes, Jiri ;

Bowler, David R. ;

Michaelides, Angelos .

PHYSICAL REVIEW B, 2011, 83 (19)

[32] Chemical accuracy for the van der Waals density functional [J].

Klimes, Jiri ;

Bowler, David R. ;

Michaelides, Angelos .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (02)

[33] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[34] Sunlight-driven water-splitting using two-dimensional carbon based semiconductors [J].

Kumar, Pawan ;

Boukherroub, Rabah ;

Shankar, Karthik .

JOURNAL OF MATERIALS CHEMISTRY A, 2018, 6 (27) :12876-12931

[35] Recent developments of zinc oxide based photocatalyst in water treatment technology: A review [J].

Lee, Kian Mun ;

Lai, Chin Wei ;

Ngai, Koh Sing ;

Juan, Joon Ching .

WATER RESEARCH, 2016, 88 :428-448

[36] Proposed Photosynthesis Method for Producing Hydrogen from Dissociated Water Molecules Using Incident Near-Infrared Light [J].

Li, Xingxing ;

Li, Zhenyu ;

Yang, Jinlong .

PHYSICAL REVIEW LETTERS, 2014, 112 (01)

[37] Tunable interlayer coupling and Schottky barrier in graphene and Janus MoSSe heterostructures by applying an external field [J].

Li, Yi ;

Wang, Jiajun ;

Zhou, Baozeng ;

Wang, Fang ;

Miao, Yinping ;

Wei, Junqing ;

Zhang, Baojun ;

Zhang, Kailiang .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (37) :24109-24116

[38] Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective [J].

Li, Yunguo ;

Li, Yan-Ling ;

Sa, Baisheng ;

Ahuja, Rajeev .

CATALYSIS SCIENCE & TECHNOLOGY, 2017, 7 (03) :545-559

[39] Photoexcitation Dynamics in Janus-MoSSe/WSe2 Heterobilayers: Ab Initio Time-Domain Study [J].

Liang, Yan ;

Li, Jianwei ;

Jin, Hao ;

Huang, Baibiao ;

Dai, Ying .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 9 (11) :2797-2802

[40] Enhanced optical absorption and photocatalytic H2 production activity of g-C3N4/TiO2 heterostructure by interfacial coupling: A DFT plus U study [J].

Lin, Yanming ;

Shi, Hailong ;

Jiang, Zhenyi ;

Wang, Guanshi ;

Zhang, Xiaodong ;

Zhu, Haiyan ;

Zhang, Ruiqin ;

Zhu, Chaoyuan .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 42 (15) :9903-9913

← 1 2 3 4 5 6 7 8 →