量子限域理论缺陷及修正:完整能带结构演变取代发光蓝移.pdfVIP

量子限域理论缺陷及修正:完整能带结构演变取代发光蓝移.pdf

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量子限域理论的缺陷及修正: 完整能带结构演变取代发光蓝移 An extended “quantum confinement” theory: surface coordination deficiency matters the band structure of a nanosolid * Chang Q. Sun, T. P. Chen and B. K. Tay School of Electric and Electronic Engineering, S2, Nanyang Technological University, Singapore 639798 Electronic mail: ecqsun@.sg S. Li, H. Huang and Y. B. Zhang School of Materials Engineering, Nanyang Technological University, Singapore 639798 L. K. Pan, S. P. Lau and X. W. Sun School of Electric and Electronic Engineering, Nanyang Technological University, Singapore 639798 With the miniaturization of a solid, quantum and interface effects become increasingly important. As a result, the band structure of a nanometric semiconductor changes: the bandgap expands, the core-level shifts, the bandwidth revises, and the sublevel separation within a band increases. Unfortunately, such a thorough change goes beyond the scopes of currently available models such as the “quantum confinement” theory. A consistent understanding of the factors dominating the band- structure change is highly desirable. Here we present a new approach for the size- induced unusual change by adding the effect of surface-coordination deficiency- induced bond contraction to the convention of an extended solid of which the Hamiltonian contains the intra-atomic trapping interaction and the inter-atomic binding interaction. Agreement between modeling predictions and the observed size- dependency in the photoluminescence (PL) of Si oxides and some nanometric III-V and II-VI semiconductors, and in the core-level shift of Cu-O nanosolids has been reached. Results indicate that the spontaneous contraction of chemical bonds at a

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