A Comparative DFT Study of Bandgap Engineering and Tuning of Structural, Electronic, and Optical Properties of 2D WS2, PtS2, and MoS2 between WSe2, PtSe2, and MoSe2 Materials for Photocatalytic and Solar Cell Applications
Muhammad Hasnain Jameel, Muhammad Sufi Roslan, Mohd Zul Hilmi Mayzan, Ibrahim A. Shaaban, Syed Zuhaib Haider Rizvi, Mohd Arif Agam, Shahroz Saleem, M.S. Al-Assiri
Topics & Concepts
Band gapSemiconductorMaterials scienceDirect and indirect band gapsCondensed matter physicsDensity functional theoryElectronic band structureConductivityHybrid functionalOptoelectronicsChemistryComputational chemistryPhysicsPhysical chemistry2D Materials and ApplicationsMXene and MAX Phase MaterialsChalcogenide Semiconductor Thin Films