薄膜太阳能电池中半导体电极热电性质的第一性原理分析

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1、坝lj学位论文AbstractIn203isoneofthetypicalTransparentConductiveOxides(TCOs)．Sinceithasboththehighelectricconductanceandthevisiblelighttransmissibility，itispopularlyusedinthethinfilmsolarcellastransparentelectrode．P．ZnTeisusuallybeenusedastransitionelectrodetocutdowntheelectricpotentialofth

2、ebackcontactmetalelectrode．Pb025Zno75Teternaryalloy--oneoftheR(Sn，Pb)xZn(一x)Tealloys—isthenewalloycompoundthatcanusedasanewsolarcellbackcontacteletrodeviaformingheterojunctionwithp—ZnTe--Whatwestudyinthisthesiswerebasedonthesetwosemiconductorelectrodesmaterials．Althoughresearchesonthe

3、In203areabundant，thenatureofthebandgapinthematerialremainscontentious．Usingthefirstprinciplestheorywe’vecalculatedthebandstructureandopticalpropertiesoftheIn203bulkmaterial，anddemonstratedthattheIn203bulkmaterialisadirectgapoxide．BecauseoftheLaporteselectiveruleonthequantumtransition，

4、thetransitionfromtheVBMtotheCBMofriSforbbiden．Itisonlyfromo．7eVbelowtheVBMthatthestrongtransitionsareobserved．Withtherelativelyhighcarriermobility，In203isconsideredtobeoneofthegoodthermoelectricmaterialswithhighZTfactor．We’vecalculatedthethermoelectricpropertiesofIn203asfunctionofcarr

5、ierconcentrationattheroomtemperatureandthethermoelectricpropertiesasfunctionofthetemperature．Wefoundthatattheroomtemperature，inthep—typeconductionmechanismthereexistarelativelyhighthermalefficiencyunderhighconcentrationarea．andinthen—typeconductionmechanism，thefigureofmeritunderlowcon

6、centrationrangewillbegreaterthantheonesoverthehighconcentrationrange．Thepowerfactorandelectricalthermalconductivitybecomelargerasthetemperaturegetshigher．Basedonthefirstprinciplesstudyandthesemi-classicalBoltzmanntransporttheory，we’vecalculatedthefigureofmeritZTatdifferentcarrierconce

7、ntrationsunderboththen—andp-typeconductionmechanism．Ingeneral，theZTsoftheR(Sn，Pb)ZnTeternaryalloysaresmallerthanthepureZnTebulk，andthethermoelectricpropertyundertheP—typeconductionmechanismisbetterthanthen—conductionmechanismmostly．Inthep—typeconductionmechanism，theZTsbecomesmallerast

8、heRco