A van der Waals heterostructure of MoS2/MoSi2N4: a first-principles study

被引：76

作者：

Bafekry, A. ^{[1
,2
]}

Faraji, M. ^{[3
]}

Ziabari, A. Abdollahzadeh ^{[4
]}

Fadlallah, M. M. ^{[5
]}

Nguyen, Chuong, V ^{[6
]}

Ghergherehchi, M. ^{[7
]}

Feghhi, S. A. H. ^{[1
]}

机构：

[1] Shahid Beheshti Univ, Dept Radiat Applicat, Tehran, Iran

[2] Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium

[3] TOBB Univ Econ & Technol, Micro & Nanotechnol Grad Program, Sogutozu Caddesi 43 Sogutozu, TR-06560 Ankara, Turkey

[4] Islamic Azad Univ, Lahijan Branch, Nana Res Lab, Lahijan, Iran

[5] Benha Univ, Fac Sci, Dept Phys, Banha 13518, Egypt

[6] Le Quy Don Tech Univ, Dept Mat Sci & Engn, Hanoi 100000, Vietnam

[7] Sungkyunkwan Univ, Coll Elect & Elect Engn, Suwon, South Korea

来源：

NEW JOURNAL OF CHEMISTRY | 2021年 / 45卷 / 18期

基金：

新加坡国家研究基金会;

关键词：

SINGLE-LAYER; OPTICAL-PROPERTIES; 2-DIMENSIONAL MATERIAL; ELECTRONIC-STRUCTURE; MONOLAYER MOS2; PHOTOLUMINESCENCE; CONTACT; C3N;

D O I：

10.1039/d1nj00344e

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers).

引用

页码：8291 / 8296

页数：6

共 52 条

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