First principles study on structural, electronic and optical properties of HfS<sub>2(1−<i>x</i>)</sub>Se<sub>2<i>x</i></sub> and ZrS<sub>2(1−<i>x</i>)</sub>Se<sub>2<i>x</i></sub> ternary alloys
Mohammadreza Razeghizadeh, Mahdi Pourfath
Abstract
cover a broad visible range from 3.153 to 2.607 eV and 2.405 to 1.908 eV, respectively. The studied materials appear to be excellent base materials for tunable electronic and optoelectronic devices in the visible range.
Topics & Concepts
Ternary operationDensity functional theoryBand gapMaterials scienceDopantElectronic structureAbsorption spectroscopyChalcogenCrystallographyHybrid functionalDopingChemistryComputational chemistryOptoelectronicsPhysicsOpticsProgramming languageComputer science2D Materials and ApplicationsMXene and MAX Phase MaterialsGraphene research and applications