半导体材料带隙宽度的尺寸和温度效应分析-analysis of size and temperature effects of band gap width in semiconductor materials.docxVIP

AbstractIn recent years ， with miniaturization of semiconductor materials down to nanoscale, a large number of fascination phenomena of nanomaterials have been found by intensive experimental studies. However, the classical approaches such as continuum medium mechanics and the quantum mechanics approach have encountered severe difficulties because of the boundary effect. Therefore, a model of overcoming the limitations uncounted in both approaches and understanding their physical origin and predicting general trend of material properties with size reduction is highly demanded.Nanomaterials are different from the corresponding bulk and single atom due to low coordination surface atoms and their interaction. The recently advanced bond-order-length-strength (BOLS) correlation mechanism suggests that the size dependent material property is mainly attributed to the interaction between the under-coordinated atoms in the surface skins. The coordination number imperfection in the surface skin leads spontaneous bond length contraction and bond energy strengthening. This causes densification and localization of charge, energy, mass at surface region, and hence modifies atomic coherency, Hamiltonian, etc. By extending the BOLS correlation mechanism to temperature domain, an approach of local bond average (LBA) has been developed, which states that: (i) the entire specimen or a specific location of a specimen can be represented by a representative bond; (ii) the detectable quantities of a specimen can be obtained once the relationship between the detectable quantity and the bond identities (bond order, nature, length, and strength) of the representative bond and the response of these bond identities to the stimulus is established.The thesis focuses on the size and temperature of band gap of semiconductor materials IV (Si and Ge), III-V (GaN and AlN), II-VI (ZnSe, ZnS, and ZnO). Major progress is summarized as follows: (i) the size induced trend is determined by the surface-to-v