Prediction and Characterization of Two-Dimensional Zn2VN3

Abstract

A two-dimensional (2D) monolayer of a novel ternary nitride Zn2VN3 is computationally designed, and its dynamical and thermal stability is demonstrated. A synthesis strategy is proposed based on experimental works on production of ternary nitride thin films, calculations of formation and exfoliation energies, and ab initio molecular dynamics simulations. A comprehensive characterization of 2D Zn2VN3, including investigation of its optoelectronic and mechanical properties, is conducted. It is shown that 2D Zn2VN3 is a semiconductor with an indirect band gap of 2.75 eV and a high work function of 5.27 eV. Its light absorption covers visible and ultraviolet regions. The band gap of 2D Zn2VN3 is found to be well tunable by applied strain. At the same time 2D Zn2VN3 possesses high stability against mechanical loads, point defects, and environmental impacts. Considering the unique properties found for 2D Zn2VN3, it can be used for application in optoelectronic and straintronic nanodevices.

References in corpus (22)

• Two Dimensional Atomic Crystals
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• Magnetic 2D materials and heterostructures
• ELATE: An open-source online application for analysis and visualization of elastic tensors
• Elastic properties of hydrogenated graphene
• 2D Materials for Future Heterogeneous Electronics
• A Rigorous Method of Calculating Exfoliation Energies from First Principles
• Defect in Phosphorene
• A comment on "The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals"
• Exploring the Charge Localization and Band Gap Opening of Borophene: A First-Principles Study
• Exploring Mechanisms of Hydration and Carbonation of MgO and Mg(OH)2 in Reactive Magnesium Oxide-based Cements
• Data-driven quest for two-dimensional non-van der Waals materials
• Few layer 2D pnictogens catalyze the alkylation of soft nucleophiles with esters
• Prediction of phonon-mediated superconductivity with high critical temperature in the two-dimensional topological semimetal W2N3
• A new 2D monolayer BiXene, M2C (M=Mo, Tc, Os)
• Structure, Stability and Mechanical Properties of Boron-Rich Mo-B Phases: A Computational Study
• Environmental Stability of Bismuthene: Oxidation Mechanism and Structural Stability of 2D Pnictogens
• Microheater actuators as a versatile platform for strain engineering in 2D materials
• Family of Two Dimensional Transition Metal Dichlorides Fundamental Properties, Structural Defects, and Environmental Stability
• Synthesis and Characterization of the Ternary Nitride Semiconductor Zn${}_2$VN${}_3$: Theoretical Prediction, Combinatorial Screening and Epitaxial Stabilization
• Band gap analysis and carrier localization in cation-disordered ZnGeN${}_2$
• Strain-driven superplasticity and modulation of electronic properties of ultrathin tin (II) oxide: A first-principles study