Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/16990
Title: Towards a better understanding of the electrical properties of CuInO2, a delafossite TCO
Authors: LIU LI
Keywords: CuInO2, delafossite, TCO, VASP, point defects, structure mapping
Issue Date: 3-Jun-2005
Source: LIU LI (2005-06-03). Towards a better understanding of the electrical properties of CuInO2, a delafossite TCO. ScholarBank@NUS Repository.
Abstract: A better understanding of the electrical properties of CuInO2, a delafossite with bipolar dopability, is approached in three respects. Structure analysis on delafossites as a whole reveals that the outermost shells with comparable energy of the monovalent cation and the oxygen anion accounts for both the structural and electrical characteristics. A correlation model is also established that may help predict new delafossites. From electronic structure and DOS calculations, the upper valence band of CuMO2 (M=Al, Ga, In) is found to be composed by a wide mixing of Cu-3d and O-2p levels, which may delocalize holes and render the p-type conductivity. As a first systematic point defect study on CuInO2, this work finds an asymmetry of p- vs. n-type intrinsic doping in terms of both defect abundances and defect levels. Stabilizing at the In position, Ca and Sn as extrinsic point defects act as an acceptor and a donor, respectively.
URI: http://scholarbank.nus.edu.sg/handle/10635/16990
Appears in Collections:Master's Theses (Open)

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