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基于CdSe和ZnSe的核壳量子点电子结构的应变和成分效应的温度依赖紧密束缚理论建模

The Temperature-Dependent Tight Binding Theory Modelling of Strain and Composition Effects on the Electronic Structure of CdSe- and ZnSe-Based Core/Shell Quantum Dots.

作者信息

Malkoç Derya, Ünlü Hilmi

机构信息

Nanoscience and Nanoengineering Programme, İstanbul Technical University, Maslak Campus, İstanbul 34469, Turkey.

Department of Electrical and Electronics Engineering, Faculty of Engineering, Fatih Sultan Mehmet Waqf University, Topkapı Campus, İstanbul 34015, Turkey.

出版信息

Materials (Basel). 2025 Jan 10;18(2):283. doi: 10.3390/ma18020283.

DOI:10.3390/ma18020283
PMID:39859754
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11767087/
Abstract

We propose a temperature-dependent optimization procedure for the second-nearest neighbor (2NN) * tight-binding (TB) theory parameters to calculate the effects of strain, structure dimensions, and alloy composition on the band structure of heterostructure spherical core/shell quantum dots (QDs). We integrate the thermoelastic theory of solids with the 2NN * TB theory to calculate the strain, core and shell dimensions, and composition effects on the band structure of binary/ternary CdSe/Cd(Zn)S and ZnSe/Zn(Cd)S QDs at any temperature. We show that the 2NN * TB theory with optimized parameters greatly improves the prediction of the energy dispersion curve at and in the vicinity of L and X symmetry points. We further used the optimized 2NN * TB parameters to calculate the strain, core and shell dimensions, and composition effects on the nanocrystal bandgaps of binary/ternary CdSe/Cd(Zn)S and ZnSe/Zn(Cd)S core/shell QDs. We conclude that the 2NN * TB theory provides remarkable agreement with the measured nanocrystal bandgaps of CdSe/Cd(Zn)S and ZnSe/Zn(Cd)S QDs and accurately reproduces the energy dispersion curves of the electronic band structure at any temperature. We believe that the proposed optimization procedure makes the 2NN * TB theory reliable and accurate in the modeling of core/shell QDs for nanoscale devices.

摘要

我们提出了一种与温度相关的优化程序，用于确定次近邻（2NN）紧束缚（TB）理论参数，以计算应变、结构尺寸和合金成分对异质结构球形核壳量子点（QD）能带结构的影响。我们将固体热弹性理论与2NNTB理论相结合，以计算在任何温度下二元/三元CdSe/Cd(Zn)S和ZnSe/Zn(Cd)S量子点的应变、核壳尺寸以及成分对其能带结构的影响。我们表明，具有优化参数的2NNTB理论极大地改善了对L和X对称点处及其附近能量色散曲线的预测。我们进一步使用优化后的2NNTB参数来计算应变、核壳尺寸以及成分对二元/三元CdSe/Cd(Zn)S和ZnSe/Zn(Cd)S核壳量子点纳米晶体带隙的影响。我们得出结论，2NNTB理论与测量得到的CdSe/Cd(Zn)S和ZnSe/Zn(Cd)S量子点的纳米晶体带隙具有显著的一致性，并且能够在任何温度下准确再现电子能带结构的能量色散曲线。我们相信，所提出的优化程序使2NN*TB理论在用于纳米级器件的核壳量子点建模中可靠且准确。

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