Effect of Doping on Optoelectronic, Magnetic andPhotocatalytic Properties of MoSe2TMDs via Surface Adsorption-A Computational Band Structure Engineering

Abstract

Electronic devices demand has raised over the time, that use less energy and are moreefficient.2Dmaterialsofferawiderangeofapplicationsinoptoelectronics,opticalsensors,f ield-effect transistors, and energy storage devices with cost effective range and greaterefficiency. Abundant materials have been studied in order to achieve high efficiency,explicitlytransitionmetaldichalcogenides.Inthisproject,wehaveprobedthesubstitu tiondoping of Cr and Te atoms in place of Mo and Se respectively with different percentages.25%, 50%, 75% and 100% were the doping percentages for Cr, while Te have 12.5%,37.5%, 62.5%, and 87.5% in addition to Cr atom. Doping was committed to illustrate thedifferent characteristics that differentiate pristine and doped MoSe2 supercell by using theprincipleofcomputationalstudies.Quantumchemicalfindingsrevealedthatbindingenergyo f all doped structures werethermodynamicallystableand moreeffective. Electronically and electrically, both Cr and Te dopants were significant choice manifestedthrough TDOS, electron density and band structure diagram. Cr doping exhibited primeresultsfor100%category.Whereas,Tedopingeminentresultswereevincedbythe87.5%c ategory.PhotocatalyticactivitydemonstratedthatCrdopantshowedprofoundresultsthanTe.Ma gneticpropertiesofdopedsupercells(Cr,Te)disclosedthat,mentionedtwosupercells comprised same no of valence electrons as the parent MoSe2 supercell. HencemagneticpropertieswereevaluatedthroughthechangeofspinofCrandTe’electrons.Crdoped supercell with 75% doping exhibited a prominent magnetic moment of 0.01618μBforferromagneticproperties.Tedopedsupercellwith50%dopingdepictedanotablevalueof 0.00282μB of the magnetic moment for ferromagnetic properties. Optical characteristicswereconfirmed throughabsorption coefficientforpristineanddopedmaterials. The computational results validated and emphasized that doped supercells, were moreefficientthan the pristineandbetter candidatefortherequiredapplications.