Biaxial stress and functional groups (T = O, F, and Cl) tuning the structural, mechanical, and electronic properties of monolayer molybdenum carbide
Komsilp Kotmool, Thanayut Kaewmaraya, Tanveer Hussain, Rajeev Ahuja, Wei Luo, Thiti Bovornratanaraks
Abstract
preserve their features under the ranges of the strain of -2% to 10% and -1% to 5%, respectively, beyond which they undergo the semiconductor-to-metal transitions. These findings would guide the potential applications in modern 2D straintronic devices.
Topics & Concepts
Tetragonal crystal systemMonolayerMaterials scienceMXenesAb initioAtom (system on chip)CrystallographyCarbideBulk modulusBinding energyElectronic structureMolybdenumChemical physicsNanotechnologyCrystal structureComputational chemistryChemistryAtomic physicsComposite materialOrganic chemistryPhysicsMetallurgyComputer scienceEmbedded systemMXene and MAX Phase Materials2D Materials and ApplicationsGraphene research and applications