For the BeMN2 (M = C, Si, Ge, Sn) crystals with the chalcopyrite lattice, model calculations of the electronic structure are performed, equilibrium parameters of the crystal lattice are obtained, band spectra, density of states, and charge distribution densities are calculated within the framework of the density functional theory using a B3LYP approximation. It is found that BeCN2 is a pseudo-direct-gap crystal strongly compressed along the tetragonal axis (γ = 1.868), whereas BeSiN2, BeGeN2, and BeSnN2 are stretched (γ > 2) direct-gap crystals with band gaps of 7.34, 5.71, 5.07, and 3.24 eV, respectively.
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Yu. M. Basalaev, A. V. Kopytov, T. Yu. Pavlova, and A. C. Poplavnoi, Russ. Phys. J., 58, No. 7, 978 (2015).
Yu. M. Basalaev, J. Struct. Chem., 57, No. 1, 8 (2016).
J. E. Jaffe and A. Zunger, J. Phys. Rev. B, 29, No. 4, 1882 (1984).
W. R. L. Lambrecht and B. Segall, Phys. Rev. B,.45, No. 3, 1485 (1992).
A. G. Petukhov, W. R. L. Lambrecht, and B. Segall, Phys. Rev. B, 49, No. 7, 4549 (1994).
F. Chiker, B. Abbar, B. Bouhafs, and P. Ruterana, Phys. Stat. Sol. (b), 241, No. 2, 305 (2004).
H.-Y. Gou, F.-M. Gao, J.-W. Zhang, and Z.-P. Li, Chin. Phys. B, 20, No. 1, 016201 (2011).
H. Yan, Q. Wei, S. Chang, and P. Guo, J. Phys. Chem. Solids., 72, No. 6, 667 (2011).
C.-G. Ma, D.-X. Liu, T.-P. Hu, et al., Sci. Adv. Mater., 8, No. 2, 466 (2016).
Yu. M. Basalaev, Electronic Structure, Chemical Bond, and Optical Properties of Some Series of Diamond-Like Compounds [in Russian], Thesis of Doct. Phys.-Mat. Sciences, Kemerovo (2009).
Yu. M. Basalaev and A. S. Poplavnoi, Electronic Structure of Triple Diamond-Like Compounds with Chalcopyrite Structure [in Russian], “INT” Ltd., Kemerovo (2009).
Yu. M. Basalaev and A. C. Poplavnoi, Chalcopyrite: Chemical Composition, Occurrence and Uses, ed. Deborah Cronin, Nova Science Publishers Inc., N. Y., USA (2014).
Ch. Suh and K. Rajan, Appl. Surf. Sci., 223, No. 1–3, 148 (2004).
F. Pascale, C. M. Zirovich-Wilson, F. Lopez Gejo, et al., J. Comput. Chem., 25, No. 6, 888 (2004).
A. D. Becke, J. Chem. Phys., 98, No. 7, 5648 (1993).
С. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, No. 2, 785 (1988).
H. J. Monkhorst and J. D. Pack, Phys. Rev. B, 13, No. 12, 5188 (1976).
A2B4C5 2 Semiconductors, ed. N. A. Goryunova and Yu. A. Valov, Sov. Radio, Moscow (1974).
Von P. Eckerlin, Z. Anorg. All. Chem., 353, No. 5–6, 225 (1967).
S. R. Römer, P. Kroll, and W. Schnick, J. Phys. Condens. Matter., 21, No. 27, 275407 (2009).
A. A. Lavrent’ev, B. V. Gabrel’yan, and I. Ya. Nikiforov, Vestnik Dagestan Tekh. Univer., 9, No. 3, 135 (2009).
Yu. M. Basalaev and P. V. Demushin, J. Struct. Chem., 51, No. 6, 1226 (2010).
Yu. M. Basalaev P. V. Demushin, E. V. Nikolaeva, and A. V. Silin, Moscow University Physics Bulletin., 66, No. 1, 39 (2011).
Y. U. M. Basalaev, P. V. Demushin, E. V. Nikolaeva, et al., Russ. Phys. J., 54, No. 10, 1145 (2012).
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 140–146, May, 2017.
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Basalaev, Y.M., Gordienok, N.I. Energy Band Structure of Be–(C, Si, Ge, Sn)–N2 Crystals. Russ Phys J 60, 900–907 (2017). https://doi.org/10.1007/s11182-017-1155-y
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DOI: https://doi.org/10.1007/s11182-017-1155-y