(111)方向的InAs/GaSb超晶格材料电子结构的杂化泛函计算（英文）
发布时间：2022-01-21 08:02
采用电子密度泛函理论方法计算了一系列（111）方向的InAs/GaSb超晶格的电子结构和能带结构.将杂化泛函的计算结果与普通密度泛函方法的计算结果进行了比较.Heyd-Scuseria-Ernzerhof（HSE）杂化与对固体修正的Perdew-Burke-Ernzerhof（PBE）近似结合的杂化泛函显示了较传统PBE方法和若干其他杂化泛函更符合实验数据的结果.采用该方法研究了InAs/GaSb超晶格的带隙随超晶格周期厚度以及InAs/GaSb比例变化的规律.其结果与以往实验结果符合很好.这些结果表明HSE-PBEsol方法对于估计InAs/GaSb超晶格的电子性质适用.
【文章来源】：红外与毫米波学报. 2016,35(06)北大核心EISCICSCD
【文章页数】：6 页
【部分图文】：
PBE和HSE-PBEsol方法计算所得InAs和GaSb晶体的能带结构(计算中InAs和GaSb的费米能级分别为2．93eV、3．68eV，该值仅具有相对比较意义)
(InAs)7/(GaSb)7superlattice(4．2μm)［5］andof(InAs)10/(GaSb)10su-perlattice(5．6μm)［12］．Theseresultsindicatethero-bustperformanceofHSE-PBEsolmethodinInAs/GaSbsuperlatticesystems．Asaroughestimation，wecanex-trapolatethebandgapwouldvanishwhentheperiodicthicknessincreasestoover160?．Fig．3Bandgapchangeswiththeperiodicthicknessofthe(I-nAs)n/(GaSb)nsuperlatticestructures．(n=1，2，3，6，9)图3带隙随(InAs)n/(GaSb)n超晶格结构周期厚度变化图(n=1，2，3，6，9)Thesharpdecreaseofthebandgapwithperiodicthicknessdecreasewhenn＜3iscounter-intuitive．How-ever，inviewofthat(InAs)1/(GaSb)1isverysimilarto(GaAs)1/(InSb)1(thetwosymbolsareidenticalin(100)directionandslightlydifferentinbondingin(111)direction)，theperfect(GaAs)1/(InSb)1struc-tureshoulddisplayabandgapsmallerthanInSb(0．24eV)．Thiseffectwillrapidlybeneutralizedbythein-creaseofperiodicthickness．Thisargumentcanbesup-portedbydistributionchangeofthevalencebandmaxi-mum(VBM)andconductionbandminimum(CBM)withtheperiodicthickness．AsshowninFig．4，whenn＞3，the(InAs)n/(GaSb)nsupperlatticesaretypicaltype-IIsuperlatticeswithsignificantelectron-holesepara-tion．However，whenn＜3，theincreaseofelectronden-sityattheIn-SbinterfaceandtheincreaseofholedensityattheGa-Asinterfacecanbeobserved．Itmeansthatthesesuperlatticeswithultra-short
ngoodconsistencywiththeexperimentalmeasurementofthecut-offwave-lengthof(InAs)9/(GaSb)12(4．6μm)［19］．TakingtheblueshiftcausedbytheincreasedthicknessofGaSbintoconsideration，wesupposetheHSE-PBEsolmethodcom-binedwithstandardInAs/GaSbmodelsshowsverypres-entreliablepredicitionofbandgappropertiesofInAs/GaSbsuperlatticesystems．Fig．7Bandgapandcut-offwavelengthchangesof(InAs)m/(GaSb)nsuperlatticestructureswithdifferentthicknessesofInAs图7带隙和截止波长随(InAs)m/(GaSb)n超晶格结构中I-nAs层厚度变化图Indirect-gapsemiconductors，absorptioncoefficientisinverselyproportionaltothefilmthickness．Soachie-vingthetargetcut-offwavelengthinminimumperiodicthicknessisanimportantdesignprincipleofInAs/GaSbsuperlatticedetectors．Thecut-offwavelengthcanbead-justedbychangingtheInAs/GaSbratioinInAs/GaSbsuperlatticeofacertainperiodicthickness．Thevaria-tionsofbandgapandcut-offwavelengthofInAs/GaSbsuperlatticewithequalperiodicthicknesswhiledifferentthicknessesofInAsareshowninFig．8．AseriesofI-nAs/GaSbsuperlatticeof12/15MLthickwithInAsthicknesschangingfrom3MLto12MLwerepresent．Theresultsindicatethattherangeofcut-offwavelengthfrom4μmto10μmcanbeachievedinInAs/GaSbsuper-latticeof15MLthick．3ConclusionElectronicstructuresandbandstructuresofaseriesofInAs/GaSbsuperlatticewerecalculatedbyDFTmeth-od．HybridfunctionalmethodswereappliedinDFTcal-culationsandcomparedwithconv
【参考文献】：
期刊论文
[1]320×256元InAs/GaSb II类超晶格中波红外双色焦平面探测器[J]. 白治中,徐志成,周易,姚华城,陈洪雷,陈建新,丁瑞军,何力. 红外与毫米波学报. 2015(06)
[2]四层结构模型下的InAs/GaSb超晶格材料能带计算[J]. 周易,陈建新,何力. 红外与毫米波学报. 2013(01)
[3]InAs/GaSbⅡ类超晶格中波红外探测器[J]. 徐庆庆,陈建新,周易,李天兴,金巨鹏,林春,何力. 红外与激光工程. 2012(01)
本文编号：3599885
【文章来源】：红外与毫米波学报. 2016,35(06)北大核心EISCICSCD
【文章页数】：6 页
【部分图文】：
PBE和HSE-PBEsol方法计算所得InAs和GaSb晶体的能带结构(计算中InAs和GaSb的费米能级分别为2．93eV、3．68eV，该值仅具有相对比较意义)
(InAs)7/(GaSb)7superlattice(4．2μm)［5］andof(InAs)10/(GaSb)10su-perlattice(5．6μm)［12］．Theseresultsindicatethero-bustperformanceofHSE-PBEsolmethodinInAs/GaSbsuperlatticesystems．Asaroughestimation，wecanex-trapolatethebandgapwouldvanishwhentheperiodicthicknessincreasestoover160?．Fig．3Bandgapchangeswiththeperiodicthicknessofthe(I-nAs)n/(GaSb)nsuperlatticestructures．(n=1，2，3，6，9)图3带隙随(InAs)n/(GaSb)n超晶格结构周期厚度变化图(n=1，2，3，6，9)Thesharpdecreaseofthebandgapwithperiodicthicknessdecreasewhenn＜3iscounter-intuitive．How-ever，inviewofthat(InAs)1/(GaSb)1isverysimilarto(GaAs)1/(InSb)1(thetwosymbolsareidenticalin(100)directionandslightlydifferentinbondingin(111)direction)，theperfect(GaAs)1/(InSb)1struc-tureshoulddisplayabandgapsmallerthanInSb(0．24eV)．Thiseffectwillrapidlybeneutralizedbythein-creaseofperiodicthickness．Thisargumentcanbesup-portedbydistributionchangeofthevalencebandmaxi-mum(VBM)andconductionbandminimum(CBM)withtheperiodicthickness．AsshowninFig．4，whenn＞3，the(InAs)n/(GaSb)nsupperlatticesaretypicaltype-IIsuperlatticeswithsignificantelectron-holesepara-tion．However，whenn＜3，theincreaseofelectronden-sityattheIn-SbinterfaceandtheincreaseofholedensityattheGa-Asinterfacecanbeobserved．Itmeansthatthesesuperlatticeswithultra-short
ngoodconsistencywiththeexperimentalmeasurementofthecut-offwave-lengthof(InAs)9/(GaSb)12(4．6μm)［19］．TakingtheblueshiftcausedbytheincreasedthicknessofGaSbintoconsideration，wesupposetheHSE-PBEsolmethodcom-binedwithstandardInAs/GaSbmodelsshowsverypres-entreliablepredicitionofbandgappropertiesofInAs/GaSbsuperlatticesystems．Fig．7Bandgapandcut-offwavelengthchangesof(InAs)m/(GaSb)nsuperlatticestructureswithdifferentthicknessesofInAs图7带隙和截止波长随(InAs)m/(GaSb)n超晶格结构中I-nAs层厚度变化图Indirect-gapsemiconductors，absorptioncoefficientisinverselyproportionaltothefilmthickness．Soachie-vingthetargetcut-offwavelengthinminimumperiodicthicknessisanimportantdesignprincipleofInAs/GaSbsuperlatticedetectors．Thecut-offwavelengthcanbead-justedbychangingtheInAs/GaSbratioinInAs/GaSbsuperlatticeofacertainperiodicthickness．Thevaria-tionsofbandgapandcut-offwavelengthofInAs/GaSbsuperlatticewithequalperiodicthicknesswhiledifferentthicknessesofInAsareshowninFig．8．AseriesofI-nAs/GaSbsuperlatticeof12/15MLthickwithInAsthicknesschangingfrom3MLto12MLwerepresent．Theresultsindicatethattherangeofcut-offwavelengthfrom4μmto10μmcanbeachievedinInAs/GaSbsuper-latticeof15MLthick．3ConclusionElectronicstructuresandbandstructuresofaseriesofInAs/GaSbsuperlatticewerecalculatedbyDFTmeth-od．HybridfunctionalmethodswereappliedinDFTcal-culationsandcomparedwithconv
【参考文献】：
期刊论文
[1]320×256元InAs/GaSb II类超晶格中波红外双色焦平面探测器[J]. 白治中,徐志成,周易,姚华城,陈洪雷,陈建新,丁瑞军,何力. 红外与毫米波学报. 2015(06)
[2]四层结构模型下的InAs/GaSb超晶格材料能带计算[J]. 周易,陈建新,何力. 红外与毫米波学报. 2013(01)
[3]InAs/GaSbⅡ类超晶格中波红外探测器[J]. 徐庆庆,陈建新,周易,李天兴,金巨鹏,林春,何力. 红外与激光工程. 2012(01)
本文编号：3599885
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