基于密度泛函理论的Si修饰AlN单层电子和光学性质分析.pdfVIP

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DOI:10.20153/j.issn.2096-9759.2024.07.002

基于密度泛函理论的Si修饰AIN单层电子和光学性质

分析

吴家隐，梁同乐

广东邮电职业技术学院计算机学院，广东广州510630

DensityFunctionalTheoryAnalysisoftheElectronicandOpticalProperties

ofSi-modifiedAINMonolayer

WUJiayin,LIANGTongle

SchoolofComputerofGuangdongVocationalCollegeofPostandTelecom,Guangzhou,510630,China

摘要：利用密度泛函理论，研究了Si修饰Abstract:Usingthedensityfunctionaltheory,thispaperstudiedtheclectronicstructureandop-

AIN单层的电子结构及光学特性。计算ticalproperticsofSi-modifiedAINmonolayer.ThecalculationrcsultsfoundthatSimodifica-

结果发现，Si修饰会在费米能级附近产tionintroducednewimpuritylevelsneartheFermilevel,whichreducedthebandgapfrom2.

生了新的杂质能级，导致禁带宽度从894eVto0.944eV,makingitcasicrforthevalencebandclectronstojumptotheconduction

2.894eV降低到0.944eV，使得价带电band.Atthesametime,SimodificationalsocausedthespinsplittingoftheAINmonolayers

子更容易跃迁到导带。同时，Si修饰还band,andtheclectrondensityofstatescurvesofspin-upandspin-downwereasymmetric,indi-

使得AIN单层的能带出现自旋劈裂，电catingthatthesystemchangedfromintrinsicnon-magnetictoSi-modifiedmagnetic.Thiswas

子态密度曲线自旋向上和自旋向下不对ductotheintroductionofmultipleasymmectricspin-upandspin-downdensityofstatespeaksby

称，表明体系由本征非磁性向Si修饰磁SielementsneartheFermilevel.Theopticalpropertiescalculationresultsshowedthattheab-

性的转变。这是由于Si元素在费米能级sorptionwavelengththresholdofAlNmonolayerwasintheultravioletregionundertheintrin-

附近引入了多个不对称的自旋向上和自sicstate,anditred-shiftedtothevisibleregionafterSimodification.Theresearchresults

旋向下的态密度峰所致。光学特性计算showedthatSi-modifiedAINmonolayercouldutilizethevisiblelightband,improve