Single crystal growth,electronic structure and optical properties of Cs2HgBr4 |
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| Affiliation: | 1. Department of Electrical Engineering and Electronics, Don State Technical University, Gagarin Sq. 1, 344010 Rostov-on-Don, Russian Federation;2. Department of Inorganic and Physical Chemistry, Eastern European National University, 13 Voli Avenue, Lutsk 43025, Ukraine;3. Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, 50 Pekarska Street, 79010 Lviv, Ukraine;4. Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, UA-03142 Kyiv, Ukraine;1. Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201899, China;2. Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China;1. Department of Physics, Faculty of Arts and Sciences, Eskişehir Osmangazi University, TR-26480 Eskişehir, Turkey;2. Department of Physics, The Institute of Science, Eskişehir Osmangazi University, TR-26480 Eskişehir, Turkey;3. Department of Chemistry, Faculty of Arts and Sciences, Eskişehir Osmangazi University, TR-26480 Eskişehir, Turkey;4. Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, TR-55139 Samsun, Turkey;1. Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, UK;2. Department of Earth Sciences, The Natural History Museum, Cromwell Road, London SW7 5BD, UK;1. Covenant University Canaan Land, P.M.B 1023, Ota, Nigeria;2. Department of Mechanical Engineering Science, University of Johannesburg, South Africa |
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| Abstract: | We report on successful synthesis of high-quality single crystal of cesium mercury tetrabromide, Cs2HgBr4, by using the vertical Bridgman–Stockbarger method as well as on studies of its electronic structure. For the Cs2HgBr4 crystal, we have recorded X-ray photoelectron spectra for both pristine and Ar+ ion-bombarded surfaces. Our data indicate that the Cs2HgBr4 single crystal surface is rather sensitive with respect to Ar+ ion-bombardment. In particular, such a treatment of the Cs2HgBr4 single crystal surface alters its elemental stoichiometry. To explore peculiarities of the energy distribution of total and partial densities of states within the valence band and the conduction band of Cs2HgBr4, we have made band-structure calculations based on density functional theory (DFT) employing the augmented plane wave+local orbitals (APW+lo) method as incorporated in the WIEN2k package. The APW+lo calculations allow for concluding that the Br 4p states make the major contributions in the upper portion of the valence band, while its lower portion is dominated by contributors of the Hg 5d and Cs 5p states. Further, the main contributors to the bottom of the conduction band of Cs2HgBr4 are the unoccupied Br p and Hg s states. In addition, main optical characteristics of Cs2HgBr4 such as dispersion of the absorption coefficient, real and imaginary parts of dielectric function, electron energy-loss spectrum, refractive index, extinction coefficient and optical reflectivity have been explored from the first-principles band-structure calculations. |
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| Keywords: | Semiconductors Crystal growth Ab initio calculations Electronic structure Optical properties |
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