Publication
Title
Stable single layer of Janus MoSO: strong out-of-plane piezoelectricity
Author
Abstract
Using density functional theory based first-principles calculations, we predict the dynamically stable 1H phase of a Janus single layer composed of S-Mo-O atomic layers. It is an indirect band gap semiconductor exhibiting strong polarization arising from the charge difference on the two surfaces. In contrast to 1H phases of MoS2 and MoO2, Janus MoSO is found to possess four Raman active phonon modes and a large out-of-plane piezoelectric coefficient which is absent in fully symmetric single layers of MoS2 and MoO2. We investigated the electronic and phononic properties under applied biaxial strain and found an electronic phase transition with tensile strain while the conduction band edge displays a shift when under compressive strain. Furthermore, single-layer MoSO exhibits phononic stability up to 5% of compressive and 11% of tensile strain with significant phonon shifts. The phonon instability is shown to arise from the soft in-plane and out-of-plane acoustic modes at finite wave vector. The large strain tolerance of Janus MoSO is important for nanoelastic applications. In view of the dynamical stability even under moderate strain, we expect that Janus MoSO can be fabricated in the common 1H phase with a strong out-of-plane piezoelectric coefficient.
Language
English
Source (journal)
Physical review B / American Physical Society. - New York, N.Y, 2016, currens
Publication
New York, N.Y : American Physical Society , 2020
ISSN
2469-9969 [online]
2469-9950 [print]
DOI
10.1103/PHYSREVB.101.155205
Volume/pages
101 :15 (2020) , p. 1-8
Article Reference
155205
ISI
000528507900003
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
Project info
CalcUA as central calculation facility: supporting core facilities.
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identifier
Creation 05.06.2020
Last edited 02.10.2024
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