Electronic, Optical and Thermoelectric Properties of 2H-CuAlO2: A First Principles Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43928693" target="_blank" >RIV/49777513:23640/15:43928693 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s11664-015-4160-3" target="_blank" >http://dx.doi.org/10.1007/s11664-015-4160-3</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s11664-015-4160-3" target="_blank" >10.1007/s11664-015-4160-3</a>

Result language
angličtina
Original language name
Electronic, Optical and Thermoelectric Properties of 2H-CuAlO2: A First Principles Study
Original language description
The electronic and optical properties of 2H-CuAlO2, including energy bands, density of states (DOS), optical dielectric behaviour, refractive index, absorption coefficient and optical conductivity, have been investigated within the framework of a full-potential linearized augmented plane wave scheme using different potentials. The direct and indirect band gaps for CuAlO2, computed using the Becke-Johnson potential, are estimated at 3.53 eV and 2.48 eV, respectively, which are in better agreement with the experimentally reported band gaps than those previously computed. The origin of energy bands is elucidated in terms of DOS, while the behavior of the imaginary part of the dielectric constant is explained in terms of electronic transitions from valence bands to conduction bands. The computed value of the refractive index is 2.25 (1.94) for light perpendicular (parallel) to the c axis, in concordance with the available values. The overall shape of the spectral distribution for absorption coefficient and optical conductivity is also in accord with the reported data. The investigated thermoelectric properties indicate that CuAlO2 is a p-type semiconductor showing high effectiveness at low temperatures.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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