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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 | Citation: | 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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