First-principles prediction of chemically functionalized InN monolayers: electronic and optical properties

Author:

Vu Tuan V.12345ORCID,Pham Khang D.67345,Pham Tri Nhut8945ORCID,Vo Dat D.12345,Dang Phuc Toan12345,Nguyen Chuong V.1011125ORCID,Phuc Huynh V.1314155,Binh Nguyen T. T.1617185,Hoat D. M.1934520,Hieu Nguyen N.1617185ORCID

Affiliation:

1. Division of Computational Physics

2. Institute for Computational Science

3. Ton Duc Thang University

4. Ho Chi Minh City

5. Vietnam

6. Laboratory of Applied Physics

7. Advanced Institute of Materials Science

8. Center of Excellence for Green Energy and Environmental Nanomaterials

9. Nguyen Tat Thanh University

10. Department of Materials Science and Engineering

11. Le Quy Don Technical University

12. Ha Noi 100000

13. Division of Theoretical Physics

14. Dong Thap University

15. Cao Lanh

16. Institute of Research and Development

17. Duy Tan University

18. Da Nang 550000

19. Faculty of Applied Sciences

20. Computational Laboratory for Advanced Materials and Structures

Abstract

In this work, we consider the electronic and optical properties of chemically functionalized InN monolayers with F and Cl atoms (i.e., F–InN–F, F–InN–Cl, Cl–InN–F, Cl–InN–Cl monolayers) using first-principles calculations.

Funder

National Foundation for Science and Technology Development

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

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