Accurate Determination of Electronic Band Structures of Semiconducting Nanostructures via Optimized Effective Potential Method

Project: Research

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The objective of this proposal is to develop an accurate computational approach for the determination of electronic band structures of semiconducting nanostructures based on an optimized effective potential method (OEP). This approach is capable of producing reliable electronic energy levels of molecules with high accuracy. This project will:improve further the efficiency of the OEP for larger systems; andextend OEP to periodic nanostructure systems.Reliable electronic band structures are essential in predicting the properties of nanomaterials such as light absorption and emission as well as electrical transport. Therefore the aim is to provide accurate determination of band structures. The theoretically obtained properties will be verified by and fed back to experiments that are actively pursued at City University, and provide guidance to exploit the advanced applications of materials. The developed approach will be further generalized to other nanosystems and for general use by interested experimentalists and theorists.


Project number9041113
Grant typeGRF
Effective start/end date1/09/068/02/10