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.
