CdSe/ZnS半导体量子点电子结构的理论研究
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摘要
近年来,半导体量子点在科学研究中得到了广泛的应用,同时也引起了人们更多的关注,无论从理论上还是实验上半导体量子点的研究都取得了很大的进展。但是由于量子点结构复杂,所以到目前为止量子点的电子结构和发光特性仍然不是十分清楚,还需要进一步的研究。本文主要从理论上对CdSe/ZnS量子点的电子结构进行了计算,为进一步研究量子点发光特性与应用提供理论基础。
第一,利用半经验紧束缚近似方法对CdSe/ZnS量子点的电子结构进行了计算。首先建立了CdSe量子点中电子的薛定谔方程,通过求解薛定谔方程得到量子点中电子和空穴各存在一临界半径。根据它们各自临界半径的不同而将量子禁戒分为三种类型:弱限制范围,居间限制范围和强限制范围。其次利用半经验紧束缚近似法,并根据文献中的数据求解CdSe量子点和CdSe晶体的能带结构。最后对结果进行了讨论,解释了量子点能级分裂和发射光谱窄的原因。
第二,使用有效质量近似方法计算了CdSe/ZnS量子点中的激子能级。假定量子点表面为球形,且表面为无限势垒。在此基础上分别计算了量子点在强限制、居间限制和弱限制这三种范围内的激子能级,并分别讨论了在这三个区域中激子基态能级随量子点半径的变化关系。进一步说明随着量子点半径的减小激子能级逐渐增大。
第三,在本文的最后讨论了量子点的发光途径以及影响量子点光谱性质的主要因素(激发光功率、量子点尺寸分布、外度环境等)。由于量子点所处的外部环境很有可能影响量子点的荧光光谱。因此量子点发光特性的研究还有待进一步努力。并且在文章的结尾对后续工作进行了展望。
Recent years, semiconductor quantum dots (QDs) are widely used in scientific research and have been paid more and more attention. A great improvement in the research of semiconductor quantum dots has been made in both theory and experiment. However, the structure of QDs is very complicated, so electronic structure and optical property of QDs are not very clear now. This problem should be further researched. This paper puts its point on the electronic structure of CdSe/ZnS QDs and provides the theoretical basis for the further research of QDs' optical property and application.
Firstly, the electronic structure of QDs is calculated using a tight-binding method. First of all, the Schr(o|¨)dinger equation of electrons of the core CdSe is built. From the solution of the equation, there exist a critical radius of electrons in the core CdSe, so does in the holes. According to the difference of the two radii, we divide the quantum confinement effect into three regimes: weak confinement regime, intermediate confinement regime and strong confinement regime. Next, know electron energy bands of the core CdSe. A tight-binding model is developed, so band structures of CdSe quantum dots and CdSe crystals are calculated respectively with data in the references. Finally, the energy level division and emission spectrum getting narrow are explained by discussing the outcome of the model.
Secondly, the exciton energy level of CdSe/ZnS QDs is calculated using effective-mass approximation method. The exciton model of QDs is also built. We suppose a spheral surface and an infinitude potential well to work out the QDs energy level in the three types of confinement regime mentioned above. So does the relation between energy level and the radii, to illustrate an increase of the energy level caused by the decrease of the QDs radii.
Thirdly, we discuss several luminescence routes and main factors that affect the QDs spectrum (such as power, QDs radii distribution, environment and so on). As the environment may have an effect on the QDs' optical property. So, more work will be done in order to get the the characteristic of the QDs' luminescence. And further work is expected in the end.
第一,利用半经验紧束缚近似方法对CdSe/ZnS量子点的电子结构进行了计算。首先建立了CdSe量子点中电子的薛定谔方程,通过求解薛定谔方程得到量子点中电子和空穴各存在一临界半径。根据它们各自临界半径的不同而将量子禁戒分为三种类型:弱限制范围,居间限制范围和强限制范围。其次利用半经验紧束缚近似法,并根据文献中的数据求解CdSe量子点和CdSe晶体的能带结构。最后对结果进行了讨论,解释了量子点能级分裂和发射光谱窄的原因。
第二,使用有效质量近似方法计算了CdSe/ZnS量子点中的激子能级。假定量子点表面为球形,且表面为无限势垒。在此基础上分别计算了量子点在强限制、居间限制和弱限制这三种范围内的激子能级,并分别讨论了在这三个区域中激子基态能级随量子点半径的变化关系。进一步说明随着量子点半径的减小激子能级逐渐增大。
第三,在本文的最后讨论了量子点的发光途径以及影响量子点光谱性质的主要因素(激发光功率、量子点尺寸分布、外度环境等)。由于量子点所处的外部环境很有可能影响量子点的荧光光谱。因此量子点发光特性的研究还有待进一步努力。并且在文章的结尾对后续工作进行了展望。
Recent years, semiconductor quantum dots (QDs) are widely used in scientific research and have been paid more and more attention. A great improvement in the research of semiconductor quantum dots has been made in both theory and experiment. However, the structure of QDs is very complicated, so electronic structure and optical property of QDs are not very clear now. This problem should be further researched. This paper puts its point on the electronic structure of CdSe/ZnS QDs and provides the theoretical basis for the further research of QDs' optical property and application.
Firstly, the electronic structure of QDs is calculated using a tight-binding method. First of all, the Schr(o|¨)dinger equation of electrons of the core CdSe is built. From the solution of the equation, there exist a critical radius of electrons in the core CdSe, so does in the holes. According to the difference of the two radii, we divide the quantum confinement effect into three regimes: weak confinement regime, intermediate confinement regime and strong confinement regime. Next, know electron energy bands of the core CdSe. A tight-binding model is developed, so band structures of CdSe quantum dots and CdSe crystals are calculated respectively with data in the references. Finally, the energy level division and emission spectrum getting narrow are explained by discussing the outcome of the model.
Secondly, the exciton energy level of CdSe/ZnS QDs is calculated using effective-mass approximation method. The exciton model of QDs is also built. We suppose a spheral surface and an infinitude potential well to work out the QDs energy level in the three types of confinement regime mentioned above. So does the relation between energy level and the radii, to illustrate an increase of the energy level caused by the decrease of the QDs radii.
Thirdly, we discuss several luminescence routes and main factors that affect the QDs spectrum (such as power, QDs radii distribution, environment and so on). As the environment may have an effect on the QDs' optical property. So, more work will be done in order to get the the characteristic of the QDs' luminescence. And further work is expected in the end.
引文
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[8]staedter,N.Ledentsov,N.N.Grundmann,M.etal.Low threshold,large To injection laser emission from(InGa)As quantum dots[J].Elctronic letter,1994,30(17):1416-1418
[9]崔一平,韩旭东,王著元等.量子点发光材料及其在照明光源器件中的应用[J].照明工程学报.2005,16(1):11-14
[10]Chen Y.F.,Rosenzweig Z..Luminescent CdS Quantum Dots as Selective IonProbes[J].Anal.Chem.,2002,74(19):5132-5138.
[11]Li J.,Bao D.S,.Hong X,etal.Luminescent CdTe quantum dots and nanorods as metal ion probes[J].Colloids and Surfaces A:Physicochem.Eng,2005 Aspects(257-258):267-271.
[12]Li H.B,.Zhang Y,Wang X.Q.,etal.Calixarene capped quantum dots as luminescent probes for Hg2+ ions[J].Materials Letters 2007,61(7):1474-1477
[13]Bruchez Jr.M,Moronne M,Alivisatos.A.P,et al.Semiconductor nanocrystals as fluorescent biological labels[J]Science,1998,281(5385):2013-2016
[14]Alivisatos A.P,Gu W,Larabell C.Quantum dots as cellular probes[J].Annual Review of Biomedical Engineering,2005,7:55-76
[15]Han M Y,Gao X H,Su J Z,etal.Quantum-dot-tagged microbeads for multiplexed optical coding of biomolecules[J]Nature Biotechnology,2001,19(7):631-635
[16]Jiang W,Papa E,Fischer H,et al.Semiconductor Quantum Dots as Contrast Agents for Whole Animal Imaging[J].Trends Biotechnol,2004,22(12):607-609.
[17]Samia A C,Chen X B,BU C.SemicOnductor Quantum Dots for Photodynamic Therapy[J].Am Chem Sec,2003,125(51):15736-15737
[18]林章碧,苏星光,张浩,等.用水溶液中合成的量子点作为生物荧光标记物的研究[J].高等学校化学学报,2003,24(2):216-220
[19]Hanaki K,Momo A,Oku T,et al.Semiconductor quantum dot albumin complex is a long —life and highly photostable endosome marker.[J].Biochem Biophys Res Commun,2003,302(3):496-501
[20]Sark W V,Frederix P.,.Bol A.A,et al.Blueing,bleaching,and blinking of single CdSe/ZnS quantum dots[J].Chemphychem,2002,3(10):871-879
[21]Pathak S,Choi S K,.Arnheim N,et al.Hydroxylated quantum dots as luminescent probes for in situ hybridization.[J]Am.Chem.Soc.2001,123(17):4103-4108
[22]Liu TianCai,Huang ZhenLi,Wang HaiQiao,et al.Temperature-dependent photoluminescence of water-soluble quantum dots for a bioprobe[J].Analytica Chimica Acta,2006,559(1):120-123
[23]Zhang Y,L Mi,Wang P N,et al.Photoluminescence decay dynamics of thiol-capped CdTe quantum dots in living cells under micro-excitation.Small,2008,4(6):777-780
[24]Yao Jie,Daniel R.L.,Harshad D.V.,et al.Blinking and noradiant dark fraction of water-soluble quantum dots in aqueous solution[J].Proc.Natl.Acad.Sci,2005,102(40):14284-14289
[25]Derfus A M,Chan WCW,Bhatla S N.Probing the Cytotoxicity of Semiconductor quantum dots[J].NanoLetttters,2004,4(1):11-18
[26]L.E.Brus.A simple model for the ionization potential,electron affinity,and aqueous redox potentials of small semiconductor crystallites[J].Chem.Phys,1983,79(11):5566-5571
[27]L.E.Brus.Electron-electron and electron-hole interactions in small semiconductor crystallites:The size dependence of the lowest excited electronic state[J].Chem.Phys,1984,80(9) 4403-4409
[28]L.E.Brus,IEEE J.Zero-dimensional "excitons" in semiconductor clusters[J].Quantum Electron,1986,22(9):1909-1914.
[29]Bawendi M.G.,Wilson W.L.,.Rothberg L,et al.Electronic structure and photoexcited-carrier dynamics in nanometer-size CdSe clusters[J]Phys.Rev.Lett,1990,65(13):1623-1626
[30].Kayanuma Y,Quantum-size effects of interacting electrons and holes in semiconductor microcrystals with spherical shape[J],phys.Rev.B,1988,38(14):9797-9805.
[31].Kayanuma Y,Momiji H.Incomplete confinement of electrons and holes in microcrystals[J].Phys.Rev.B,1990,41(14):10261-10263.
[32]朱孟兆,赵铧,熊稳.无限深势阱下杂质量子点的能级计算[J].量子光学学报 2007,13(01):66-70
[33]Pokutnyi S.I..Excition states in semiconductor quantum dots in the modified effective mass approximation[J].Semiconductors,2007,41(11):1323-1328
[34]Wang Y.,Suna A.,.Mahler W,etal.Restore Desktop View PbS in polymers.From molecules to bulk solids[J]J.Chem.phys,1987,87(12):7315-7319
[35]Lippens P.E.M.Lannoo.Calculation of the band gap for small CdS and ZnS crystallites[J],phys.Rev.B,1989,39(15):10935-10942.
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