Physical properties of the junction of scandium and carbon nanotubes-中国期刊网

摘要 Usingfirst-principlescalculations,thecontactbetweenthescandium(Sc)andsemiconductingcarbonnanotube(CNT)isinvestigated.Thisisoneofthebestqualityofn-typecontacts.Twojunctionmodelswith(8,0)CNTonlow-indexScsurfacesareconstructedtoelucidatethestructuralandelectronicpropertiesofSc/CNTjunctions.AnalysesbasedondensityofstatesandchargedifferencerevealthatstrongchemicalbondsareformedbetweenScandCatomsduetohybridstatesofSc3dstateandC2πstate.WithrespecttoTi(0001)/CNTjunction,wefindthedipolelayerformedattheinterfaceofSc(0001)/CNTiscomparablewiththatofTi(0001)/CNTbutgivesanegativebarrierattheinterface.ThisindicatesthattheexcellentcontactpropertiesofScmetalelectrodearecausedbyitslowworkfunctionandexcellentbindingwithCNT.

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Physical properties of the junction of scandium and carbon nanotubes

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Physical properties of the junction of scandium and carbon nanotubes

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