Mechanical properties of lateral transition metal dichalcogenide heterostructures
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Front. Phys. 16(1), 13502 (2021)
Research article Mechanical properties of lateral transition metal dichalcogenide heterostructures Sadegh Imani Yengejeh, William Wen, Yun Wang† Centre for Clean Environment and Energy, School of Environment and Science, Griffith University, Gold Coast Campus, Southport 4222, Australia Corresponding author. E-mail: † [email protected] Received June 11, 2020; accepted September 8, 2020
Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in engineering electronic and optoelectronic dervices. However, the mechanical properties of the lateral heterostructures are rarely investigated. In this study, a comparative investigation on the mechanical characteristics of 1H, 1T′ and 1H/1T′ heterostructure phases of different TMD monolayers including molybdenum disulfide (MoS2 ) molybdenum diselenide (MoSe2 ), Tungsten disulfide (WS2 ), and Tungsten diselenide (WSe2 ) was conducted by means of density functional theory (DFT) calculations. Our results indicate that the impact of the lateral heterostructures has a relatively weak mechanical strength for all the TMD monolayers. The significant correlation between the mechanical properties of the TMD monolayers and their structural phases can be used to tune their stiffness of the materials. Our findings, therefore, suggest a novel strategy to manipulate the mechanical characteristics of TMDs by engineering their structural phases for their practical applications. Keywords transition metal dichalcogenide, lateral heterostructures, mechanical properties, in-plane stiffness tensor, density functional theory
1 Introduction With superb electronic and mechanical properties, twodimensional (2D) ultrathin functional materials have shown great promise in a wide range of applications [1– 3]. Over the past few years, layer-structured transition metal dichalcogenides (TMDs) such as Tungsten disulfide (WS2 ), Tungsten diselenide (WSe2 ), molybdenum disulfide (MoS2 ), and molybdenum diselenide (MoSe2 ) have attracted increasing attention due to their significant characteristics and physical properties including large exciton binding energy [4], band gap transition [5], and abundance of multiexcitons [6]. Due to these remarkable properties, an increasing interest and also recent progress led to a wide range of applications of TMDs including energy storage [7], sensors [8], and batteries [9] which demonstrate the high capacity of the materials in industry sectors. Basically, TMD monolayers can be described as a sandwich type of structure (X-TM-X) in which metal atoms (e.g., Mo and W) are located in between two layers of chalcogen atom (e.g., S and Se). 2D TMD monolayers can exist in various polymorphs, wherein subtle structural changes ∗ Special
Topic: Heterojunction and Its Applications (Ed. Chenghua Sun). This article can also be found at http:// journal.hep.com.cn/fop/EN/10.1007
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