Type-I band alignment of BX–ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study

Author:

Do Thi-Nga12345,Idrees M.6789,Binh Nguyen T. T.1011125,Phuc Huynh V.1314155,Hieu Nguyen N.161718519ORCID,Hoa Le T.161718519,Amin Bin20219ORCID,Van Hieu62223245ORCID

Affiliation:

1. Laboratory of Magnetism and Magnetic Materials

2. Advanced Institute of Materials Science

3. Ton Duc Thang University

4. Ho Chi Minh City

5. Vietnam

6. Department of Physics

7. Hazara University

8. Mansehra 21300

9. Pakistan

10. Department of Fundamental Sciences

11. Quang Binh University

12. Quang Binh

13. Division of Theoretical Physics

14. Dong Thap University

15. Cao Lanh 870000

16. Institute of Research and Development

17. Duy Tan University

18. Da Nang 550000

19. Faculty of Natural Sciences

20. Abbottabad University of Science and Technology

21. Abbottabad 22010

22. University of Education

23. The University of Da Nang

24. Da Nang

Abstract

In this work, we perform first-principles calculations to examine the electronic, optical and photocatalytic properties of the BX–ZnO (X = As, P) heterostructures.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

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