Strain engineering of Janus ZrSSe and HfSSe monolayers and ZrSSe/HfSSe van der Waals heterostructure

被引：33

作者：

Ahmad, S. ^{[1
]}

Idrees, M. ^{[2
]}

Khan, Fawad ^{[3
]}

Nguyen, C., V ^{[4
]}

Ahmad, Iftikhar ^{[1
,3
]}

Amin, B. ^{[5
]}

机构：

[1] Univ Malakand, Dept Phys, Chakdara 18800, Pakistan

[2] Hazara Univ, Dept Phys, Mansehra 21300, Pakistan

[3] Gomal Univ, Dera Ismail Khan, Pakistan

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

[5] Abbottabad Univ Sci & Technol, Dept Phys, Abbottabad 22010, Pakistan

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 776卷

关键词：

Biaxial strain; Electronic structure; Janus monolayers; Bandgap; vdW heterostructure; TRANSITION-METAL DICHALCOGENIDES; ELECTRONIC-PROPERTIES; 2D SEMICONDUCTOR; NANOSHEETS;

D O I：

10.1016/j.cplett.2021.138689

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigated the effects of biaxial strain on electronic structure of ZrS2, ZrSe2, HfS2, HfSe2, ZrSSe and HfSSe monolayers. Similar to ZrS2, ZrSe2, HfS2, HfSe2 monolayers, Janus ZrSSe and HfSSe monolayers are indirect bandgap semiconductors. Tensile strain of 6(8)% transform ZrSSe(HfSSe) monolayer to direct bandgap semiconductor. Based on the calculation of binding energies and interlayer distance staking-(c) is found to be the most stable configuration for ZrSSe/HfSSe vdW heterostructure. Unstrained ZrSSe/HfSSe vdW heterostructure in staking-(c) is a type-II indirect bandgap semiconductor. Valence and conduction band edges show that under tensile strain ZrSSe, HfSSe and ZrSSe/HfSSe vdW heterostructure are efficient photocatalysts.

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页数：7

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