纳米结构：理论与模拟

1GeneralBasisforComputationsandTheoreticalModels

1.1AbinitioOne-ParticleTheoriesfortheGroundState

1.1.1Non-interactingNElectronSystem

1.1.2TheHartreeApproximation

1.1.3TheHartree-FockApproximation

1.1.4CorrelationsandExchange-CorrelationHole

1.1.5LocalDensityApproaches

1.2Quasi-particlesandExcitons

1.2.1One-ParticleEigenvalues

1.2.2TheExchange-CorrelationHoleandStaticScreening

1.2.3DynamicallyScreenedInteractions

1.2.4TheGWApproximation

1.2.5Excitons

1.2.6TowardsaMoreQuantitativeTheory

1.2.7Time-DependentDensityFunctionalTheory(TDDFT)

1.3Semi-empiricalMethods

1.3.1TheEmpiricalTightBindingMethod

1.3.2TheEmpiricalPseudopotentialMethod

1.3.3Thek.pDescriptionandEffectiveMasses

2QuantumConfinedSystems

2.1QuantumConfinementandItsConsequences

2.1.1IdealizedQuantumWells

2.1.2IdealizedQuantumWires

2.1.3IdealizedCubicQuantumDots

2.1.4ArtificialAtoms:CaseofSphericalWells

2.1.5ElectronicStructurefromBulktoQuantumDots

2.2ComputationalTechniques

2.2.1k-pMethodandEnvelopeFunctionApproximation

2.2.2TightBindingandEmpiricalPseudopotentialMethods

2.2.3DensityFunctionalTheory

2.3ComparisonBetweenDifferentMethods

2.4EnergyGapofSemiconductorNanocrystals

2.5ConfinedStatesinSemiconductorNanocrystals

2.5.1ElectronStatesinDirectGapSemiconductors

2.5.2ElectronStatesinIndirectGapSemiconductors

2.5.3HoleStates

2.6ConfinementinDisorderedandAmorphousSystems

3DielectricProperties

3.1MacroscopicApproach:TheClassicalElectrostaticTheory

3.1.1BasesoftheMacroscopicElectrostaticTheoryofDielectrics

3.3.4FromMicroscopictoMacroscopicDielectricFunctionfortheBulkCrystal

3.4ConceptofDielectricConstantforNanostructures

3.4.1TheImportanceofSurfacePolarizationCharges

3.4.2DielectricScreeninginQuantumWells

3.4.3DielectricScreeninginQuantumDots

3.4.4GeneralArgumentsontheDielectricResponseinNanostructures

3.4.5Conclusions

3.5ChargingofaNanostructure

3.5.1CaseofaQuantumDot

3.5.2CaseofaQuantumWell

4Quasi-particlesandExcitons

4.1BasicConsiderations

4.2ExcitonsintheEnvelopeFunctionApproximation

4.2.1TheoryofBulkExcitons

4.2.2ExcitonsinQuantumWells

4.2.3ExcitonBindingEnergyinLimitingSituations

4.2.4TheInfluenceofDielectricMismatch

4.3ExcitonsinMoreRefinedSemi-empiricalApproaches

4.3.1GeneralDiscussion

4.3.2ExcitonsinNanocrystalsofDirectGapSemiconductors

4.3.3ExcitonsinSiNanocrystals

4.3.4ScreeningoftheElectron-HoleInteractionandConfigurationInteraction

4.4QuantitativeTreatmentofQuasi-particles

4.4.1GeneralArguments

4.4.2TightBindingGWCalculations

4.4.3Conclusions

4.5QuantitativeTreatmentofExcitons

4.5.1NumericalCalculations

4.5.2InterpretationoftheResults

4.5.3ComparisonwithExperiments

4.6ChargingEffectsandMulti-excitons

4.6.1ChargingEffects:SingleParticleTunnelingThroughSemiconductorQuantumDots

4.6.2Multi-excitons

4.7Conclusion

5OpticalPropertiesandRadiativeProcesses

5.1GeneralFormulation

5.1.1OpticalAbsorptionandStimulatedEmission

5.1.2Luminescence

5.1.3NanostructuresinOpticalCavitiesandPhotonicCrystals

5.1.4CalculationoftheOptical

5.3.1InterbandTransitions

5.3.2IntrabandTransitions

5.3.3TheImportanceofElectron-PhononCoupling

5.4OpticalPropertiesofSiandGeNanocrystals

5.4.1InterbandTransitions

5.4.2IntrabandTransitions

6DefectsandImpurities

6.1HydrogenicDonors

6.1.1EnvelopeFunctionApproximation

6.1.2TightBindingSelf-ConsistentTreatment

6.2DeepLevelDefectsinNanostructures

6.3SurfaceDefects:SiDanglingBonds

6.3.1ReviewofthePropertiesofSiDanglingBonds

6.3.2SiDanglingBondsattheSurfaceofCrystallites

6.3.3DanglingBondDefectsinIII-VandII-VISemiconductorNanocrystals

6.4SurfaceDefects:Self-TrappedExcitons

6.5OxygenRelatedDefectsatSi-SiO2Interfaces

7Non-radiativeandRelaxationProcesses

7.1Multi-phononCaptureatPointDefects

7.2AugerRecombination

7.2.1TheoreticalCalculation

7.2.2ExperimentalEvidenceforAugerRecombination

7.3HotCarrierRelaxation:ExistenceofaPhononBottleneck

8Transport

8.1DescriptionoftheSystemsandoftheBoundaryConditions

8.2WeakCouplingLimit

8.2.1PerturbationTheory

8.2.2OrthodoxTheoryofTunneling

8.3BeyondPerturbationTheory

8.3.1ElasticScatteringFormalism

8.3.2CalculationoftheGreensFunctions

8.4Electron-ElectronInteractionsBeyondtheOrthodoxTheory.

8.4.1Self-ConsistentMean-FieldCalculations

8.4.2TheSelf-ConsistentPotentialProfile

8.4.3TheCoulombBlockadeEffect

8.5TransportinNetworksofNanostructures

8.5.1TunnelingBetweenNanostructures

8.5.2HoppingConductivity

8.5.3CoherentPotentialApproximation

8.5.4ExampleofaNetworkofSiliconNanocrystals

AMatrixElementsoftheRenormalizing

　　本书为纳米科学技术大系丛书之一。该书主要介绍了纳米结构体系中电子结构、介电性质、光学转换、电学输运的基本物理概念、理论方法、重要实验结果及其理论分析与模拟计算，是一本较为系统的、有使用价值的理论专著。适合从事纳米科技多学科交叉领域的高年级本科生、研究生及相关的科研教学人员作参考使用。　　纳米科学的进展正在越来越依赖计算与模拟。这取决于三个因素的结合：减小纳米物质的尺寸、增强计算机的能力、发展新的理论。本书主要介绍了纳米结构体系中电子结构、介电性质、光学转换、电学输运的基本物理概念、理论方法、重要实验结果及其理论分析与模拟计算，是一本较为系统的、有使用价值的理论专著。　　本书对从事纳米科技多学科交叉领域的高年级本科生、研究生及相关的科研教学人员具有重要的参考价值。