Structural Semiconductor-to-Semimetal Phase Transition in Two-Dimensional Materials Induced by Electrostatic Gating

Abstract

Dynamic control of conductivity and optical properties via atomic structure changes is of tremendous technological importance in information storage. Energy consumption considerations provide a driving force toward employing thin materials in devices. Monolayer transition metal dichalcogenides are nearly atomically-thin materials that can exist in multiple crystal structures, each with distinct electrical properties. Using density functional approaches, we discover that electrostatic gating device configurations have the potential to drive structural semiconductor-to-semimetal phase transitions in some monolayer transition metal dichalcogenides. For the first time, we show that the dynamical control of this phase transition can be achieved in carefully designed electronic devices. We discover that the semiconductor-to-semimetal phase transition in monolayer MoTe2 can be driven by a gate voltage of several Volts with appropriate choice of dielectric. Structural transitions in monolayer TaSe2 are predicted to occur under similar conditions. While the required field magnitudes are large for these two materials, we find that the gate voltage for the transition can be reduced arbitrarily by alloying, e.g. for MoxW1-xTe2 monolayers. We have developed a method for computing phase diagrams of monolayer materials with respect to charge and voltage, validated by comparing to direct calculations and experimental measurements. Our findings identify a new physical mechanism, not existing in bulk materials, to dynamically control structural phase transitions in two-dimensional materials, enabling potential applications in phase-change electronic devices.

References in corpus (2)

• Indirect-to-direct band-gap crossover in few-layer MoTe${}_2$
• Field-Effect Transistors Based on Few-Layered alpha-MoTe_2

Cited by in corpus (43)

• Engineering symmetry breaking in two-dimensional layered materials
• Berry curvature memory through electrically driven stacking transitions
• Engineering the structural and electronic phases of MoTe2 through W substitution
• Magnetism in Semiconducting Molybdenum Dichalcogenides
• Two-dimensional layered materials for memristive and neuromorphic applications
• Tunable Doping in Hydrogenated Single Layered Molybdenum Disulfide
• Evolution of Raman spectra in Mo${}_{1-x}$W${}_x$Te${}_2$ alloys
• Electric Switching of the Charge-Density-Wave and Normal Metallic Phases in Tantalum Disulfide Thin-Film Devices
• Atomic structure of intrinsic and electron-irradiation-induced defects in MoTe2
• Scaling-up atomically thin coplanar semiconductor-metal circuitry via phase engineered chemical assembly
• Exciton states in monolayer MoSe2 and MoTe2 probed by upconversion spectroscopy
• Growth, stabilization and conversion of semi-metallic and semiconducting phases of MoTe2 monolayer by molecular-beam epitaxy
• Point defects in the 1$T^{\prime }$ and 2$H$ phases of single-layer MoS${}_2$: A comparative first-principles study
• Cavity nonlinear optics with layered materials
• Opportunities in Electrically Tunable 2D Materials Beyond Graphene: Recent Progress and Future Outlook
• Hole Transport in Exfoliated Monolayer MoS${}_2$
• Reversible Electrochemical Phase Change in Monolayer to Bulk MoTe2 by Ionic Liquid Gating
• Strain-engineered inverse charge-funnelling in layered semiconductors
• High thermoelectric efficiency in monolayer PbI${}_2$ from 300 K to 900 K
• Charge tunable structural phase transitions in few-layer tellurium: a step toward building mono-elemental devices
• Phonon Anharmonicity in Bulk $T_d$-MoTe${}_2$
• Strong manipulation of the valley splitting upon twisting and gating in MoSe${}_2$/CrI${}_3$ and WSe${}_2$/CrI${}_3$ van der Waals heterostructures
• Thermally-Driven Charge-Density-Wave Transitions in 1T-TaS2 Thin-Film Devices: Prospects for GHz Switching Speed
• Phase Transition in a Memristive Suspended MoS2 Monolayer Probed by Opto- and Electro-Mechanics
• Composition Dependence of the Charge Driven Phase Transition in Group-VI Transition Metal Dichalcogenides
• Thickness-dependence of hydrogen-induced phase transition in MoTe${}_2$
• Predicting phase preferences of two-dimensional transition metal dichalcogenides using machine learning
• Structural phase transition in monolayer gold(I) telluride: From a room-temperature topologicalinsulator to an auxetic semiconductor
• Landau quantization in buckled monolayer GaAs
• Prediction of low energy phase transition in metal doped MoTe${}_2$ from first principle calculations
• The dynamics of copper intercalated molybdenum ditelluride
• Interplay of crystal thickness and in-plane anisotropy and evolution of quasi-one dimensional electronic character in ReSe${}_2$
• Effect of intravalley and intervalley electron-hole exchange on the nonlinear optical response of monolayer MoSe${}_2$
• Kinetic mechanism for reversible structural transition in MoTe2 induced by excess charge carriers
• Engineering spin-orbit effects and Berry curvature by deposition of Eu on WSe${}_2$
• Equilibrium Phase Diagrams of Isostructural and Heterostructural Two-Dimensional Alloys from First Principles
• Symmetry induced phonon renormalization in few layers of 2H-MoTe${}_2$ transistors: Raman and first-principles studies
• Modulating Peierls distortion of 1T_prime MoS2 via charge doping: a new charge density wave phase, reversible phase transition, and excellent electromechanical properties
• Diverse electronic and magnetic properties of CrS2 enabling novel strain-controlled 2D lateral heterostructure spintronic devices
• Orientation- and pressure-dependence of the vibrational response of a monolayer crystal on a vicinal diamond surface
• Electric field induced semiconductor-to-metal phase transition in vertical MoTe2 and Mo1-xWxTe2 devices
• Direct measurement of photoinduced transient conducting state in multilayer 2H-MoTe2
• Theoretical study of high harmonic generation in monolayer NbSe${}_2$