Semiconductor-to-metal Phase Transition in Monolayer ZrS2: GGA+U Study

被引：10

作者：

Kumar, Ashok ^{[1
]}

He, Haiying ^{[2
]}

Pandey, Ravindra ^{[3
]}

Ahluwalia, P. K. ^{[4
]}

Tankeshwar, K. ^{[1
]}

机构：

[1] Panjab Univ, Dept Phys, Chandigarh 160014, India

[2] Valparaiso Univ, Valparaiso, IN 46383 USA

[3] Michigan Technol Univ, Houghton, MI 49931 USA

[4] Himachal Pradesh Univ, Shimla 171005, India

来源：

PROCEEDINGS OF THE 59TH DAE SOLID STATE PHYSICS SYMPOSIUM 2014 (SOLID STATE PHYSICS) | 2015年 / 1665卷

关键词：

Monolayer; TMDs; Electronic Structure; Strain; DFT; GGA plus U; DIELECTRIC-PROPERTIES; OPTICAL-PROPERTIES; SE; X=S; TE; MO;

D O I：

10.1063/1.4917996

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We report structural and electronic properties of ZrS2 monolayer within density functional theory (DFT) by inclusion of Hubbard on-site Coulomb and exchange interactions. The importance of on-site interactions for both ZrS2 bulk and monolayer has been highlighted that significantly improves the electronic band-gap. It is demonstrated that mechanical strain induces structural phase transition that results in semiconductor-to-metal transition in monolayer ZrS2. This phenomenon has important implications in technological applications such as flexible, low power and transparent electronic devices.

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页数：3

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