一些有機半導(dǎo)體材料電荷傳輸性能的理論研究.pdf

1、首都師范大學碩士學位論文一些有機半導(dǎo)體材料電荷傳輸性能的理論研究姓名：王彩麗申請學位級別：碩士專業(yè)：光學指導(dǎo)教師：王福合帥志剛20080406AbstractAbstractIntheapplicationoffield—effecttransistors，light—emittingdiodes，andphotovoltaiccells，organicmaterialspossessgreatpotentialsThechargetr

2、ansportmechanisminorganicmaterialshasbeenstudiedformanyyearsChargemobilityisthemostimportantissuefororganicsemiconductorsBasingonthefirstprinciplescalculations，thechargemobilitywerecalculatedwithintheMarcuselectrontransf

3、ertheorycoupledwithrandomwalksimulation。?！?1)Wecalculatetheholemobilitiesforaabis(dithieno[3，2一b：2，3一aqtraophene)(BDT)andtrans一1，2[dithieno(2，3b：3’2’一d)thiophenes]ethane(TDT)，Thefirst—principlesDFTcalculationsshowthatthe

4、holemobilityinBDTisnealy15timesofthatinTDTThecrystalpackingeffectsonthefrontierorbitalcouplingarefoundtobeessentialtounderstandsuchdifferencesintransportbehaviors(2)Wecalculatetheelectronandholemobilitiesforprototypicalp

5、olycyclichydrocarbonmolecules，perylothiophene(pet)andbenzo(g，h，i)perylene(bnpery)ThecalculationsshowthattheholemobilityisaboutanorderofmagnitudehigherthantheelectronmobilityinpetHoweverwefindthatforbnperytheelectronandho

6、letransportsarebalanced，namelyverycloseinmobilityindicatingthepossibleapplicationinlightemittingfield—effecttransistor(3)WecalculatetheelectronandholemobilitiesforPhthalocyaninesmoleculesThecalculationsshowthattheholemob