STUDI SEMIEMPIRIS STRUKTUR MOLEKUL DAN BAND GAP MONOMER DAN DIMER 1,3,4 TIADIAZOL DAN DERIVATNYA
InÂ orderÂ toÂ knowÂ theÂ possibilityÂ ofÂ compoundsÂ andÂ theirÂ derivativeÂ forÂ semiconductorÂ material,Â moleculerÂ Â structureÂ Â andÂ bandÂ gapÂ (Eg)Â ofÂ theseÂ compoundsÂ needÂ toÂ beÂ studied.Â ThisÂ workÂ includedÂ 1,3,4Â tiadiazoleÂ andÂ 1,3,4Â tiadiazoleÂ derivativeÂ withÂ â€“Câ‰¡NÂ andÂ â€“Câ‰¡CHÂ substituents.Â EachÂ compoundsÂ wasÂ optimizedÂ byÂ CalzaferriÂ methods.Â TheÂ calculationÂ resultsÂ showÂ thatÂ monomersÂ andÂ dimersÂ 1,3,4Â tiadiazoleÂ andÂ thairÂ derivativeÂ Â haveÂ Â EgÂ inÂ theÂ rangeÂ ofÂ Â 2.89760Â eVÂ toÂ 4.35801Â eV.Â TheseÂ compoundsÂ hasÂ potentialÂ forÂ basisÂ ofÂ materialÂ organicÂ semiconductor.Â Â
Keywords:Â Semiconductor,Â BandÂ gap,Â Tiadiazole.ÂÂ Â Â
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