Strain engineering the electronic properties of the type-II CdO/MoS2 van der Waals heterostructure

被引：16

作者：

Yan, Zheng-Hua ^{[1
]}

Zhang, Yan ^{[1
]}

Qiao, Hui ^{[1
]}

Duan, Li ^{[1
]}

Ni, Lei ^{[1
]}

机构：

[1] Changan Univ, Sch Mat Sci & Engn, Xian 710061, Shaanxi, Peoples R China

来源：

THIN SOLID FILMS | 2023年 / 764卷

关键词：

Van der Waals heterostructure; Structural stability; Electronic property; Band edge alignment; Strain engineering; First -principles calculation; WATER; PHOTOLUMINESCENCE; NANOSHEETS; STRATEGY;

D O I：

10.1016/j.tsf.2022.139626

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural stability, electronic properties, band edge alignment and photocatalytic water splitting charac-teristics of the CdO/MoS2 heterostructure have been systematically investigated by first-principles calculations. The results show that the CdO/MoS2 heterostructure is a stable indirect bandgap (1.35 eV) semiconductor with a type-II band alignment and a large built-in electric field pointing from MoS2 to CdO, which greatly hinders the recombination of photogenerated carriers. Meanwhile, the CdO/MoS2 heterostructure with large carrier mobility can withstand the large biaxial strains. The band edge positions of the CdO/MoS2 heterostructure can be modulated by biaxial strain engineering. These results provide a theoretical basis for the application of the CdO/ MoS2 heterostructure in photovoltaic and other electronic devices.

引用

页数：7

共 54 条

[1]

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

[2] Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials [J].

Bernardi, Marco ;

Palummo, Maurizia ;

Grossman, Jeffrey C. .

NANO LETTERS, 2013, 13 (08) :3664-3670

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

BLOCHL, PE .

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

[4] Strong Light-Matter Interactions in Heterostructures of Atomically Thin Films [J].

Britnell, L. ;

Ribeiro, R. M. ;

Eckmann, A. ;

Jalil, R. ;

Belle, B. D. ;

Mishchenko, A. ;

Kim, Y. -J. ;

Gorbachev, R. V. ;

Georgiou, T. ;

Morozov, S. V. ;

Grigorenko, A. N. ;

Geim, A. K. ;

Casiraghi, C. ;

Castro Neto, A. H. ;

Novoselov, K. S. .

SCIENCE, 2013, 340 (6138) :1311-1314

[5] A bird's-eye view of density-functional theory [J].

Capelle, Klaus .

BRAZILIAN JOURNAL OF PHYSICS, 2006, 36 (4A) :1318-1343

[6] Ultrafast Charge Separation and Indirect Exciton Formation in a MoS2-MoSe2 van der Waals Heterostructure [J].

Ceballos, Frank ;

Bellus, Matthew Z. ;

Chiu, Hsin-Ying ;

Zhao, Hui .

ACS NANO, 2014, 8 (12) :12717-12724

[7] Strain Modulated Optoelectronic Properties of CdO Monolayer [J].

Chaurasiya, Rajneesh ;

Raman, Radha ;

Tyagi, Shubham ;

Dixit, Ambesh .

JOURNAL OF ELECTRONIC MATERIALS, 2019, 48 (06) :3963-3969

[8] Structural, optical, and magnetic studies of iodine-doped CdO nanopowders and films [J].

Dakhel, A. A. .

JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY, 2018, 85 (02) :311-317

[9] Electrocatalysts for hydrogen evolution reaction [J].

Eftekhari, Ali .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 42 (16) :11053-11077

[10] Strain effects on the electronic and optical properties of Van der Waals heterostructure MoS2/WS2: A first-principles study [J].

Farkous, M. ;

Bikerouin, M. ;

Thuan, Doan, V ;

Benhouria, Y. ;

El-Yadri, M. ;

Feddi, E. ;

Erguig, H. ;

Dujardin, F. ;

Nguyen, Chuong, V ;

Hieu, Nguyen, V ;

Bui, H. D. ;

Hieu, Nguyen N. ;

Phuc, Huynh, V .

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2020, 116

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