In-depth first-principle study on novel MoS<sub>2</sub> polymorphs
Håkon Eidsvåg, Murugesan Rasukkannu, Dhayalan Velauthapillai, Ponniah Vajeeston
Abstract
14 new MoS<sub>2</sub> polymorphs were studied using first-principle calculations based on density functional theory. We found a new promising MoS<sub>2</sub> candidate for photocatalytic and photovoltaic applications.
Topics & Concepts
Materials scienceDensity functional theoryDopantBand gapFirst principlePhotovoltaicsPhononDopingChemical physicsCrystallographyComputational chemistryOptoelectronicsChemistryCondensed matter physicsPhotovoltaic systemEcologyPhysicsBiology2D Materials and ApplicationsMXene and MAX Phase MaterialsPerovskite Materials and Applications