Abstract
Ab initio calculations of the electronic spectrum, deformation electron density, and phonon frequencies at the center of the Brillouin zone of the CdAs2 tetragonal compound are carried out in the context of the density-functional method. It is established that the crystal is an indirect-gap semiconductor with a band gap of ~1 eV, which is in good agreement with well-known optical and electrical experimental data. The features of chemical bonding in the crystal are studied. The features are defined by the fact that As atoms form spiral chins of covalent As–As bonds, whereas Cd–As bonds are ionic-covalent. The ab initio calculated phonon frequencies are compared with the frequencies calculated in the Keating model and with experimental data; the partial contributions of Cd and As atoms are analyzed.
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References
S. F. Zhemchuzhnyi, Zh. Ros. Fiz. Khim. Ob-va 34, 1281 (1905).
S. F. Zhemchuzhnyi, Zh. Ros. Fiz. Khim. Ob-va 45, 1137 (1913).
S. F. Marenkin and V. M. Trukhan, Phosphides, zinc and cadmium arsenides (Varaskin, Minsk, 2010) [in Russian].
Ya. A. Ugai and T. A. Zyubina, Neorg. Mater. 1, 860 (1965).
W. J. Turner, A. S. Fischler, and W. E. Reese, Phys. Rev. 121, 759 (1961).
A. S. Fichler, Phys. Rev. 122, 425 (1961).
G. A. Silvey, V. J. Lyons, and V. J. Silvestry, J. Electrochem. Soc. 108, 653 (1961).
M. J. Stevenson, in Proceedings of the International Conference on Semiconductor Physics (1960), p. 1083.
S. F. Marenkin, A. M. Raukhman, D. I. Pishchikov, and V. B. Lazarev, Neorg. Mater. 28, 1813 (1992).
E. Zdanowicz, W. Wojciechowski, and G. Biscupski, Acta Phys. Polon. A 77, 383 (1990).
E. Zhdanovich and K. G. Lisunov, JETP Lett. 51, 235 (1990).
A. M. Raukhman, D. I. Pishchikov, and S. F. Marenkin, Neorg. Mater. 27, 8 (1991).
W. J. Turner, A. S. Fischler, and W. E. Reese, Phys. Rev. 121, 759 (1961).
S. F. Marenkin and V. A. Morozova, Inorg. Mater. 35, 1010 (1999).
I. Gregorova and J. Petzelt, Phys. Status Solidi B 49, 271 (1972).
J. Weszka, M. Balkanski, A. M. Raukhman, and S. F. Marenkin, Phys. Status Solidi B 194, 509 (1996).
Yu. I. Polygalov, A. S. Poplavnoi, and N. V. Kudryavtseva, in Calculation Methods of Energy Structure and Physical Properties of Crystals (Nauk. Dumka, Kiev, 1977), p. 127 [in Russian].
Yu. I. Polygalov, A. S. Poplavnoi, and V. E. Tupitsyn, in Material Science of Semiconductor Compounds of A2B5 Group (Voronezh. Gos. Univ., Voronezh, 1987), p.37.
Yu. I. Polygalov and A. S. Poplavnoi, Izv. Vyssh. Uchebn. Zaved., Fiz. 32 (7), 123 (1989).
V. V. Sobolev, A. I. Kozlov, Yu. I. Polygalov, A. S. Poplavnoi, and V. E. Tupitsyn, Izv. AN Resp. Moldova, Fiz. Tekh. 3 (6), 83 (1991).
A. S. Poplavnoi, Yu. I. Polygalov, and S. I. Skachkov, Izv. Vyssh. Uchebn. Zaved., Fiz. 18 (2), 18 (1975).
A. V. Kopytov and V. N. Tkachenko, Izv. Vyssh. Uchebn. Zaved., Fiz. 49 (10), 327 (2006).
F. Pascale, C. M. Zicovich-Wilson, F. Lopez Gejo, B. Civalleri, R. Orlando, and R. Dovesi, J. Comput. Chem. 25, 888 (2004).
L. Gervinka and A. Hurby, Acta Crystallogr. 26, 457 (1970).
M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
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Original Russian Text © Yu.M. Basalaev, A.V. Kopytov, A.S. Poplavnoi, Yu.I. Polygalov, 2017, published in Fizika i Tekhnika Poluprovodnikov, 2017, Vol. 51, No. 6, pp. 815–820.
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Basalaev, Y.M., Kopytov, A.V., Poplavnoi, A.S. et al. Ab initio study of the electronic and vibrational structures of tetragonal cadmium diarsenide. Semiconductors 51, 783–788 (2017). https://doi.org/10.1134/S1063782617060057
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DOI: https://doi.org/10.1134/S1063782617060057