Issue 15, 2014

Indirect-to-direct band gap transition of the ZrS2 monolayer by strain: first-principles calculations

Abstract

The elastic, electronic and optical properties of the ZrS2 monolayer and the effects of different kinds of in-plane strains on its electronic structure are investigated using first-principles method. By analyzing the strain–energy relationship we show that the ZrS2 monolayer has a Poisson's ratio of 0.22 and an in-plane stiffness of 75.74 N m−1. The band structures of the ZrS2 monolayer calculated using both generalized gradient approximation and hybrid functional present an indirect band gap feature. The optical properties of the ZrS2 monolayer exhibit strong anisotropy. In the low-energy region, the perpendicular dielectric function dominates while in the high-energy range both perpendicular and parallel polarizations contribute. Moreover, strain has significant influence on the band structure. It is found that the band gap of the ZrS2 monolayer can be continuously modified from zero to 2.47 eV always with an indirect band gap under symmetrical strain in the elastic regime. Remarkably, an indirect-to-direct band gap transition has been observed when the uniaxial strain is applied to the monolayer along either the zigzag or armchair directions.

Graphical abstract: Indirect-to-direct band gap transition of the ZrS2 monolayer by strain: first-principles calculations

Article information

Article type
Paper
Submitted
24 Oct 2013
Accepted
22 Nov 2013
First published
22 Nov 2013

RSC Adv., 2014,4, 7396-7401

Indirect-to-direct band gap transition of the ZrS2 monolayer by strain: first-principles calculations

Y. Li, J. Kang and J. Li, RSC Adv., 2014, 4, 7396 DOI: 10.1039/C3RA46090H

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