Band Gap Modulation of the IV, III-V, and II-VI Semiconductors by Controlling the Solid Size and Dimension and the Temperature of Operation
Band Gap Modulation of the IV, III-V, and II-VI Semiconductors by Controlling the Solid Size and Dimension and the Temperature of Operation
复制标题
通过控制固体尺寸和工作温度来调制 IV、III-V 和 II-VI 半导体
DOI：
10.1021/jp209933v
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发表时间：
2011-12-01
影响因子：
3.7
通讯作者：
Sun, Chang Q.
中科院分区：
文献类型：
--
作者：
Chen, Yuming;Li, Jianwei;Sun, Chang Q.
从能带理论、键级-长度-强度相关性、局域键平均方法和纳米结构的核壳构型的角度，我们已经调和了固体尺寸和工作温度对半导体带隙的影响，通过将带隙表示为哈密顿量的函数，并通过代表性键的长度和能量对哈密顿量的响应来表示带隙的扰动。样品尺寸和应用温度。理论再现的Si，Ge，GaN，AlN，ZnO，ZnSe和ZnS晶体的观察证实，带隙的尺寸可调谐性源于皮肤区域的局部键弛豫和相关的量子俘获的结合能。E-G变化的程度取决于皮肤中的欠配位原子的可调分数，最多两个原子层的深度。带隙的温度依赖性来自键膨胀和弱化，与尺寸减小引起的趋势相反。此外，模拟再现的温度依赖性，导致量化的原子内聚能和德拜温度的标本。
From the perspectives of the energy band theory, the bond order-length-strength correlation, the local-bond-averaging approach, and the core shell configuration for nanostructures, we have reconciled the effect of solid dimension and temperature of operation on the band gap of semiconductors by formulating the band gap as a function of the Hamiltonian and its perturbation by the response of the length and energy of the representative bond to the sample dimensionality and the applied temperature. Theoretical reproduction of the observations of Si, Ge, GaN, AlN, ZnO, ZnSe, and ZnS crystals confirmed that the size tunability of the band gap originates from the skin-region local bond relaxation and the associated quantum entrapment of binding energy. The extent of the E-G change depends on the tunable fraction of the under-coordinated atoms in the skin up to two atomic layers in depth. The temperature dependence of the band gap arises from bond expansion and weakening, with the opposite trends to that induced by size reduction. Furthermore, modeling reproduction of the temperature dependence has led to quantification of the atomic cohesive energy and Debye temperature of the specimen.