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类石墨烯纳米材料结构与物性的第一性原理研究的中期报告.docx

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类石墨烯纳米材料结构与物性的第一性原理研究的中期报告 Abstract Inthisreport,wepresentthemid-termprogressofourfirst-principlesstudyonthestructureandpropertiesofgraphene-likenanomaterials.Specifically,wefocusedontwocategoriesofmaterials:(1)boronnitridenanosheets(BNNS),apromisingtwo-dimensionalmaterialwithpropertiessimilartographenebutwithalargerbandgap;and(2)graphenenanoribbons(GNRs),whichexhibitsemiconductingbehaviorduetoquantumconfinementandedgeeffects. ForBNNS,weinvestigatedthestability,electronicstructure,anddopingeffectsofbothhexagonalandrhombohedralstructures.Ourresultsshowthatthehexagonalstructurehasalowerformationenergyandalargerbandgapthantherhombohedralstructure.WealsofoundthatdopingwithoxygenatomscansignificantlyreducethebandgapofBNNS,makingitpotentiallyusefulforelectronicandoptoelectronicapplications. ForGNRs,westudiedtheeffectofedgetypesandwidthsontheelectronicandmagneticproperties.Ourresultsshowthatzigzag-edgedGNRshaveaspin-polarizedgroundstateduetothepresenceofedgestates,whilearmchair-edgedGNRsdonotexhibitanymagnetism.WealsofoundthatthewidthoftheGNRscanaffecttheirbandgap,withnarrowerribbonshavinglargerbandgapsthanwiderones. Overall,ourstudyprovidesinsightsintothefundamentalpropertiesoftheseemergingnanomaterials,whichcanguidetheirpotentialapplicationsinfutureelectronicandoptoelectronicdevices. Introduction Graphene,asinglelayerofgraphite,hasattractedsignificantattentionduetoitsuniqueelectronic,mechanical,optical,andthermalproperties.However,theabsenceofabandgapingraphenelimitsitsuseinelectronicandoptoelectronicdevices.Toovercomethislimitation,researchershaveexploredvariousgraphene-likenanomaterials,suchasboronnitridenanosheets(BNNS)andgraphenenanoribbons(GNRs),whichexhibitsemiconductingbehaviorduetotheirfinitesizeandedgeeffects.BNNS,whichhavepropertiessimilartographenebutwithalargerbandgap,havebeenproposedasapotentialalternativetographeneinelectronicandoptoelectronicapplications.Ontheotherhand,GNRs,whichcanbesynthesizedwithprecisecontrolovertheedgetypeandwidth,havepotentialapplica