File(s) not publicly available
Band structure and giant Stark effect in two-dimensional transition-metal dichalcogenides
journal contributionposted on 2022-09-29, 00:14 authored by M Javaid, S P Russo, K Kalantar-Zadeh, A D Greentree, Daniel DrummDaniel Drumm
We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show detailed investigations of their monolayer, bilayer, and trilayer structures' valence-band maxima, conduction-band minima, and band gap responses to transverse electric fields. We also report the critical fields where semiconductor-to-metal phase transitions occur. Our results show that band gap engineering by applying electric fields can be an effective strategy to modulate the electronic properties of transition-metal dichalcogenides for next-generation device applications.
CategoriesNo categories selected
Science & TechnologyPhysical SciencesTechnologyChemistry, PhysicalMaterials Science, MultidisciplinaryPhysics, Condensed MatterChemistryMaterials SciencePhysicstransition metal dichalcogenidestwo-dimensional materialsdensity functional theoryband structureelectric fieldgiant-Stark effectCHEMICAL-VAPOR-DEPOSITIONINITIO HARTREE-FOCKMOS2 ATOMIC LAYERSELECTRIC-FIELDQUANTUM DOTSBILAYER MOS2AB-INITIOSTRUCTURE MODULATIONTUNABLE BANDGAPTHIN-FILMS