Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS${}_2$

Abstract

The sensitive dependence of electronic and thermoelectric properties of MoS${}_2$ on the applied strain opens up a variety of applications in the emerging area of straintronics. Using first principles based density functional theory calculations, we show that the band gap of few layers of MoS${}_2$ can be tuned by applying i) normal compressive (NC), ii) biaxial compressive (BC), and iii) biaxial tensile (BT) strain. A reversible semiconductor to metal transition (S-M transition) is observed under all three types of strain. In the case of NC strain, the threshold strain at which S-M transition occurs increases with increasing number of layers and becomes maximum for the bulk. On the other hand, the threshold strain for S-M transition in both BC and BT strain decreases with the increase in number of layers. The difference in the mechanisms for the S-M transition is explained for different types of applied strain. Furthermore, the effect of strain type and number of layers on the transport properties are also studied using Botzmann transport theory. We optimize the transport properties as a function of number of layers and applied strain. 3L- and 2L-MoS${}_2$ emerge as the most efficient thermoelectric material under NC and BT strain, respectively. The calculated thermopower is large and comparable to some of the best thermoelectric materials. A comparison between the feasibility of these three types of strain is also discussed.

arXiv comment18 pages, 7 figures

References in corpus (17)

• Atomically thin MoS2: A new direct-gap semiconductor
• Two Dimensional Atomic Crystals
• BoltzTraP. A code for calculating band-structure dependent quantities
• Single-Layer MoS2 Phototransistors
• Local strain engineering in atomically thin MoS2
• Nonvolatile Memory Cells Based on MoS2/Graphene Heterostructures
• Low-temperature photocarrier dynamics in monolayer MoS2
• Band structure of MoS_2, MoSe_2, and alpha-MoTe_2: Angle-resolved photoelectron spectroscopy and ab-initio calculations
• Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors
• Electronic and Thermoelectric Properties of Few-Layer Transition Metal Dichalcogenides
• Semiconductor-metal transition in semiconducting bilayer sheets of transition metal dichalcogenides
• First Principles Investigations of the Atomic, Electronic, and Thermoelectric Properties of Equilibrium and Strained Bi2Se3 & Bi2Te3, with van der Waals Interactions
• Thermoelectric enhancement in PbTe with K, Na co-doping from tuning the interaction of the light and heavy hole valence bands
• High three dimensional thermoelectric performance from low dimensional bands
• High pressure effect on structure, electronic structure and thermoelectric properties of MoS${}_2$
• Influence of strain on anisotropic thermoelectric transport of Bi${}_2$Te${}_3$ and Sb${}_2$Te${}_3$
• Thermoelectric properties of $\beta$-FeSi${}_{\text{2}}$

Cited by in corpus (14)

• Strain engineering in semiconducting two-dimensional crystals
• Piezoresistivity and Strain-induced Band Gap Tuning in Atomically Thin MoS2
• Giant Thermal Conductivity Enhancement in Multilayer MoS2 under Highly Compressive Strain
• Semiconductor to metal transition in bilayer phosphorene under normal compressive strain
• Spin-orbital coupling effect on power factor in semiconducting transition-metal dichalcogenide monolayers
• Electrically Engineered Band Gap in Two-Dimensional Ge, Sn, and Pb: A First-Principles and Tight-Binding Approach
• Small compressive strain induced semiconductor-metal transition and tensile strain enhanced thermoelectric properties in monolayer $\mathrm{PtT}{\mathrm{e}}_2$
• Strain Driven Anomalous Anisotropic Enhancement in the Thermoelectric Performance of monolayer MoS${}_2$
• Thermal transport and thermoelectric properties of transition metal dichalcogenides Mo$X_2$ from first-principles calculation
• Proximity-induced topological transition and strain-induced charge transfer in graphene/MoS2 bilayer heterostructures
• Ultralow lattice thermal conductivity and high thermoelectric performance near room temperature of Janus monolayer HfSSe
• Tuning thermoelectric efficiency of polyaniline sheet by strain engineering
• From semiconductor to metal: A reversible tuning of electronic properties of mono to multilayered SnS${}_2$ under applied strain
• Strain-induced tuning of optical properties of layered Mo$S_2$