Electronic Properties of Defective MoS${}_2$ Monolayers Subject to Mechanical Deformations: A First-Principles Approach

Abstract

Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and optoelectronics. These monolayers can undergo strong elastic deformations, up to about 10\%, without any bond breaking. Moreover, the electronic structure and transport properties, which define the performance of these TMDs monolayers in nanoelectronic devices, can be strongly affected by the presence of point defects, which are often present in the synthetic samples. Thus, it is important to understand both effects on the electronic properties of such monolayers. In this work, we have investigated the electronic structure and energetic properties of defective MoS${}_2$ monolayers, as subject to various strains, using density functional theory simulations. Our results indicated that strain leads to strong modifications of the defect levels inside the bandgap and their orbital characteristics. Strain also splits the degenerate defect levels up to an amount of 450~meV, proposing novel applications.

arXiv comment10 pages, 12 figures + SI: 7 pages, 9 figures

References in corpus (31)

• Atomically thin MoS2: A new direct-gap semiconductor
• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Two Dimensional Atomic Crystals
• Synthesis of Large-Area MoS2 Atomic Layers with Chemical Vapor Deposition
• Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides
• Selfconsistent order-N density-functional calculations for very large systems
• How does quantum confinement influence the electronic structure of transition metal sulfides TmS2
• Elastic properties of freely suspended MoS2 nanosheets
• Electroluminescence in Single Layer MoS2
• Mechanisms of photoconductivity in atomically thin MoS2
• Strain engineering in semiconducting two-dimensional crystals
• Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS${}_2$
• Strain-dependent modulation of conductivity in single layer transition-metal dichalcogenides
• Electronic properties of single-layer and multilayer transition metal dichalcogenides $M{X}_2$ ($M=$ Mo, W and $X=$ S, Se)
• A strain tunable single-layer MoS2 photodetector
• Atomistic defect states as quantum emitters in monolayer MoS${}_2$
• Large spin-orbit splitting of deep in-gap defect states of engineered sulfur vacancies in monolayer WS2
• Mechanics of freely-suspended ultrathin layered materials
• Defect-induced modification of low-lying excitons and valley selectivity in monolayer transition metal dichalcogenides
• Defect-induced conductivity anisotropy in MoS2 monolayers
• Theory of 2D crystals: graphene and beyond
• Defect Tolerant Monolayer Transition Metal Dichalcogenides
• Effect of Point Defects on the Optical and Transport Properties of MoS2 and WS2
• Folded MoS2 layers with reduced interlayer coupling
• Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS${}_2$
• Oxygen passivation mediated tunability of trion and excitons in MoS${}_2$
• Robust valley polarization of helium ion modified atomically thin MoS${}_2$
• Role of Charge Traps in the Performance of Atomically-Thin Transistors
• Quantum-dot-like states in molybdenum disulfide nanostructures due to the interplay of local surface wrinkling, strain, and dielectric confinement
• Non-invasive control of excitons in two-dimensional materials

Cited by in corpus (3)

• Ultrafast Multi-Shot Ablation and Defect Generation in Monolayer Transition Metal Dichalcogenides
• Effect of Interfacial Defects on the Electronic Properties of MoS${}_2$ Based Lateral T-H Heterophase Junctions
• Impurity-band optical transitions in two-dimensional Dirac materials under strain-induced synthetic magnetic field