摘要
TomoreindepthunderstandthedopingeffectsofoxygenonSiGealloys,boththemicro-structureandpropertiesofO-dopedSiGe(including:bulk,(001)surface,and(110)surface)arecalculatedbyDFT+Umethodinthepresentwork.Thecalculatedresultsareasfollows.(i)The(110)surfaceisthemainexposingsurfaceofSiGe,inwhichOimpuritypreferstooccupythesurfacevacancysites.(ii)ForOinterstitialdopingonSiGe(110)surface,theexistencesofenergystatescausedbyOdopinginthebandgapnotonlyenhancetheinfraredlightabsorption,butalsoimprovethebehaviorsofphoto-generatedcarriers.(iii)ThefindingaboutdecreasedsurfaceworkfunctionofO-dopedSiGe(110)surfacecanconfirmpreviousexperimentalobservations.(iv)Inallcases,Odoingmainlyinducestheelectronicstructuresnearthebandgaptovary,butisnotdirectlyinvolvedinthesevariations.Therefore,thesefindingsinthepresentworknotonlycanprovidefurtherexplanationandanalysisforthecorrespondingunderlyingmechanismforsomeoftheexperimentalfindingsreportedintheliterature,butalsoconducetothedevelopmentofμc-SiGe-basedsolarcellsinthefuture.
出版日期
2016年12月22日（中国期刊网平台首次上网日期，不代表论文的发表时间）
