Exploring the Electronic and Optoelectronic Properties of 2D Materials and Heterostructures in Renewable Energy

Abstract

Two-dimensional (2D) materials have garnered significant attention for their exceptional propertiesanddiverseapplications,particularlyinphotovoltaics,photocatalysis,andelectron- ics.Thisthesisinvestigatesthepotentialof2DmaterialsandvanderWaalsheterostructuresto improveenergyconversionefficiencyinphotocatalyticwatersplittingandphotovoltaicapplica- tions.Specifically, it explores novel 2D Janus materials, including GeSnX2and its quaternary derivatives, as well as BX/GeC (X = P, As) and InN/PtSSe heterostructures, focusing on the development of Z-scheme systems to optimize photocatalytic and photovoltaic performance. Employingfirst-principlescalculationsbasedondensityfunctionaltheory(DFT)andhybrid functionals,thestudyexaminesthestructural,electronic,andopticalpropertiesofthesesystems. Italsoinvestigatestheeffectsofstrainandstackingconfigurationsonstabilityandefficiency.The resultsrevealthattheproposedJanusmaterialsandheterostructuresexhibittunablebandgaps andenhancedchargeseparation,makingthempromisingcandidatesforsolarenergyconversion. Thisresearchadvancestheunderstandingof2Dmaterial-basedheterostructures,offering valuableinsightsintothedesignandoptimizationofnext-generationphotocatalystsandsolar cells.