Synthesis,structure, physical properties,and electronic structure of KGaSe2 |
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| Affiliation: | 1. Center for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, PR China;2. Key Laboratory of Functional Crystals and Laser Technology, Chinese Academy of Sciences, Beijing 100190, PR China;3. Graduate University of Chinese Academy of Sciences, Beijing 100049, PR China;1. CIMAP (ENSICAEN, CEA, CNRS, Univ. Caen), Bd H. Becquerel, 14070 Caen, France;2. Fakultät für Physik, Ludwig-Maximilians-Universität München, Am Coulombwall 1, 85748 Garching, Germany;3. ICube/MaCEPV, 23 rue du Loess, 67037 Strasbourg, France;4. GSI Helmholtzzentrum, Planckstr. 1, 64291 Darmstadt, Germany;5. Technische Universität Darmstadt, Alarich-Weiss-Straβe 2, 64287 Darmstadt, Germany;1. Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, D-48149 Münster, Germany;2. Institut für Physikalische Chemie, Universität Münster, Corrensstrasse 30, D-48149 Münster, Germany;3. Institut für Mineralogie, Kristallographie und Materialwissenschaften, Universität Leipzig, Scharnhorststrasse 20, D-04275 Leipzig, Germany;4. Institute of Physics in Sao Carlos, University of Sao Paulo, Sao Carlos, SP 13566-590, Brazil;1. School of Science, Shenyang University of Technology, Shenyang 110870, China;2. School of Science, Jiangnan University, Wuxi 214122, China;1. Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA;2. Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA;3. Department of Physics, University of Alabama at Birmingham, Birmingham, AL 35294, USA |
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| Abstract: | The ternary gallium selenide KGaSe2 has been synthesized by solid-state reactions and good quality crystal has been obtained. KGaSe2 crystallizes in the monoclinic space group C2/c with cell dimensions of a = 10.878(2) Å, b = 10.872(2) Å, c = 15.380(3) Å, and β = 100.18(3)°. In the structure, adamantane like [Ga4Se10]8− units are connected by common corners forming two-dimensional [GaSe2]− layers which are separated by K+ cations. KGaSe2 exhibits congruent-melting behavior at around 965 °C. It is transparent in the range of 0.47–20.0 μm and has a band gap of 2.60(2) eV. From a band structure calculation, KGaSe2 is a direct-gap semiconductor. The band gap is mainly determined by the [GaSe2]− layer. |
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