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

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Abstract

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 behaviour 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.

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Acknowledgement

We express our sincere gratitude to Prof. P. Blaha for providing the Wien2k computer code. Dr. K. C. Bhamu wishes to acknowledge UGC for providing him financial support (Dr. D. S. Kothari Postdoctoral Fellowship) wide letter No. PH/13-14/0113. The authors also acknowledge the help of Prof. W. K. Waleed from the College of Engineering, United Arab Emirates.

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Authors and Affiliations

  1. Department of Physics, Goa University, Taleigao Plateau, Goa, 403206, India

    K. C. Bhamu & K. R. Priolkar

  2. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara, 29000, Algeria

    R. Khenata

  3. New Technologies - Research Centre, University of West Bohemia, Univerzitni 8, 306 14, Pilsen, Czech Republic

    Saleem Ayaz Khan

  4. Department of Physics, University of Rajasthan, Jaipur, Rajasthan, 302004, India

    Mangej Singh

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  1. K. C. Bhamu
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Correspondence to K. C. Bhamu.

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Bhamu, K.C., Khenata, R., Khan, S.A. et al. Electronic, Optical and Thermoelectric Properties of 2H-CuAlO2: A First Principles Study. J. Electron. Mater. 45, 615–623 (2016). https://doi.org/10.1007/s11664-015-4160-3

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