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1、AbstractAdsorbingforeignatomsonsilicenehassignificanteffectonthepracticalapplications.Theadsorptionofmetalatomsprovidesaroutetomodifytheelectronicpropertiesofsilicene.Furthermore,theadsorptioncharacteristicoflithiumonsilicenealsoprovidesaguaranteeforsi
2、liceneasananodeoflithiumionbattery.However,theadsorptionanddiffusionofmetalatomsonsilicenearealwaysaffectedbyvariousenvironments,suchasstrainandhydrogenation.Motivatedbythis,inthisthesiswestudytheadsorptionanddiffusionofatomsonthesilicenewithdifferente
3、nvironmentsbyusingthefirst-principlesplane-wavepseudopotentialmethod.Ourworkismainlydividedintotwoparts:(1)StructuresandenergiesofLi-adsorbedsiliceneunderabiaxialstrainarestudied.Accordingtotheoptimizedstructures,theLi-adsorbedsilicenebasicallykeepthei
4、roriginalconfigurationswithoutdistortionwhenensileandcertaincompressivestrain(ε≥-4%)areapplied,whilethesiliceneplanebulgestowardstheLiatomwhenalargercompressivestrain(ε=-4.5%or-5%)isapplied.Itisfoundthatimaginaryfrequenciesappearinthephononspectrawhent
5、helargecompressivestrainsareappliedonsilicene.Theresultsofphononspectraindicatethattheinstabilityofsiliceneunderthecompressivestrainresultsinthesignificantdistortionofsiliceneafterthelithiumadsorption.(2)Adsorptionanddiffusionofalkalimetalatoms(Li,Na,K
6、)andalkaliearthmetalatoms(Be,Mg,Ca)onhydrogenatedsilicenearestudied.Andtheresultsofhydrogenatedsilicenearecomparedwiththoseofperfectsilicene.Ourcalculationsshowthatfortheatomsconsideredinourwork,theadsorptionenergiesonhydrogenatedsiliceneislargelysmall
7、erthanthoseonsilicene.Thediffusionenergiesofthealkalimetalatomsonsiliceneisinsensitivetothestatusofsilicene,namelyhydrogenatedorperfect.However,thediffusionenergiesofthealkaliearthmetalatomsonhydrogenatedsiliceneisalsosignificantlysmallerthanthoseonsil
8、icene.Keywords:silicene;strain;first-principles;adsorption;phononspectrumII目录摘要................................................................................................................................................IAbstract....
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