摘要
Thermoelectricityisatherrnorelatedpropertythatisofgreatimportanceinsingle-moleculejunctions.Theelectricalconductance(σ),electron-derivedthermalconductance(kel)andSeebeckcoefficient(S)ofBgo-basedsingle-moleculejunctionsareinvestigatedbyusingdensityfunctionaltheoryincombinationwithnon-equilibriumGreen'sfunction.Whenthedistancebetweentheleft/rightelectrodesis11.4A,therelationshipbetweenσandkelobeystheWiedemann-FranzlawverywellbecauseofthestronghybridizationbetweenB80molecularorbitalsandthesurfacestatesofAuelectrodes.Furthermore,thecalculatedLorenznumberisclosetothefamousvalueinmetalordegeneratesemiconductors.Inaddition,Sisonly—19.09μV/Kat300K,thusleadingtothesmallerelectron'sthermoelectriefigureofmerit(ZeiT=S^2σT/Kel).Interestingly,thestrainandchemicalpotentialcanmodulateB80-basedsingle-moleculejunctionsfromn-typetop-typewhenthecompressivestrainreaches—0.6Aorthechemicalpotentialshiftsto—0.16eV.ThismightbeattributedthatSreflectstheasymmetryintheelectricalconductancewithrespecttothechemicalpotentialandisproportionaltotheslopesofthetransmissionspectrum.
出版日期
2019年02月12日（中国期刊网平台首次上网日期，不代表论文的发表时间）
