Research PapersNo Access

Electron structure and density of states’ calculations of Ag₂S and Ag₂Se crystals from first-principle

Y. I. Aliyev

Institute of Physics of Azerbaijan National Academy of Sciences, Baku AZ-1143, Azerbaijan

Azerbaijan State Pedagogical University, Baku AZ-1000, Azerbaijan

Search for more papers by this author

N. A. Ismayilova

Institute of Physics of Azerbaijan National Academy of Sciences, Baku AZ-1143, Azerbaijan

Search for more papers by this author

R. F. Novruzov

Azerbaijan State Oil and Industry University, Baku AZ-1010, Azerbaijan

Search for more papers by this author

A. O. Dashdamirov

Azerbaijan State Oil and Industry University, Baku AZ-1010, Azerbaijan

Search for more papers by this author

H. J. Huseynov

Institute of Physics of Azerbaijan National Academy of Sciences, Baku AZ-1143, Azerbaijan

Search for more papers by this author

S. H. Jabarov

Institute of Physics of Azerbaijan National Academy of Sciences, Baku AZ-1143, Azerbaijan

Azerbaijan State Pedagogical University, Baku AZ-1000, Azerbaijan

E-mail Address: sakin@jinr.ru

Corresponding author.

Search for more papers by this author

, and

A. A. Ayubov

Azerbaijan State Pedagogical University, Baku AZ-1000, Azerbaijan

Search for more papers by this author

https://doi.org/10.1142/S0217984919502427Cited by:38 (Source: Crossref)

Abstract

The results of calculations of the electron structure for Ag₂S and Ag₂Se crystals from first-principle in the framework of density functional theory (DFT) are presented in this work. The origin of the bands from $s, p$ and $d$ electron states of Ag, S and Se atoms are investigated. It was established that the orthorhombic Ag₂Se crystal shows semiconductor properties in P222₁ and P2₁2₁2₁ space groups and semimetallic properties in Im-3m space groups with cubic crystal system. Monoclinic crystal type of Ag₂S shows semiconductor properties in P2₁/c space group. However, semimetallic properties manifested itself in monoclinic Ag₂S in P2₁ and cubic Ag₂S structure in Im-3m phases.

Keywords:

References

1. M. N. Mirzayev, S. H. Jabarov, E. B. Asgerov, R. N. Mehdiyeva, T. T. Thabethe, S. Biira and N. V. Tiep, Results Phys. 10 (2018) 541. Web of Science, ADS, Google Scholar
2. M. Mirzayev, E. Demir, K. Mammadov, R. Mehdiyeva, S. Jabarov, A. Beril Tugrul, S. Biira, N. Tiep and T. Thabethe, Int. J. Mod. Phys. B 33 (2019) 1950073. Link, Web of Science, ADS, Google Scholar
3. M. N. Mirzayev, R. N. Mehdiyeva, R. G. Garibov, N. A. Ismayilova and S. H. Jabarov, Mod. Phys. Lett. B 32 (2018) 1850151. Link, Web of Science, ADS, Google Scholar
4. M. N. Mirzayev, R. N. Mehdiyeva, Kh. F. Mammadov, S. H. Jabarov and E. B. Asgerov, Phys. Part. Nuclei Lett. 15 (2018) 673. Web of Science, ADS, Google Scholar
5. S. G. Jabarov, D. P. Kozlenko, S. E. Kichanov, A. V. Belushkin, A. I. Mammadov, B. N. Savenko, R. Z. Mekhtieva and C. Lathe, J. Surf. Invest. X-ray, Synchrotron Neutron Tech. 6 (2012) 546. Google Scholar
6. Y. G. Asadov, Y. I. Alyev and K. M. Jafarov, Inorg. Mater. 44(5) (2008) 460. Web of Science, Google Scholar
7. Y. G. Asadov, Y. I. Aliyev and A. G. Babaev, Phys. Part. Nuclei 46(3) (2015) 452. Web of Science, ADS, Google Scholar
8. Z. Zhao, H. Wei and W. L. Mao, Appl. Phys. Lett. 108 (2016) 261902. Web of Science, ADS, Google Scholar
9. S. I. Sadovnikov, A. I. Gusev and A. A. Rempel, Superlattices Microst. 83 (2015) 35. Web of Science, ADS, Google Scholar
10. W. Zhang, R. Yu, W. Feng, Y. Yao, H. Weng, X. Dai and Z. Fang, Phys. Rev. Lett. 106 (2011) 156808. Web of Science, ADS, Google Scholar
11. Y. I. Aliyev, A. G. Babaev, Y. G. Asadov, G. F. Ganizade, R. D. Aliyeva, S. G. Jabarov and A. V. Trukhanov, Crystallogr. Rep. 62 (2017) 610. Web of Science, ADS, Google Scholar
12. Y. G. Asadov, Y. I. Aliyev, A. G. Babaev, G. F. Ganizade, R. D. Aliyeva, S. G. Jabarov and A. V. Trukhanov, Crystallogr. Rep. 62 (2017) 618. Web of Science, ADS, Google Scholar
13. Y. I. Aliyev, Y. G. Asadov, R. D. Aliyeva and S. H. Jabarov, Semiconductors 51 (2017) 732. Web of Science, ADS, Google Scholar
14. S. Kashida, N. Watanabe, T. Hasegawa, H. Iida, M. Mori and S. Savrasov, Solid State Ionics 158 (2003) 167. Web of Science, Google Scholar
15. A. J. Frueh, Z. Kristallogr. 110 (1958) 136. Google Scholar
16. R. Sadanaga and S. Sueno, Mineral. J. Jpn. 5 (1967) 124. Web of Science, ADS, Google Scholar
17. D. Santamaría-Pérez, M. Marqués, R. Chuliá-Jordán, J. Manuel Menendez, O. Gomis, J. Ruiz-Fuertes, J. Antonio Sans, D. Errandonea and J. Manuel Recio, Inorg. Chem. 51 (2012) 5289. Web of Science, Google Scholar
18. Z. G. Pinsker, C.-L. Chou, R. M. Imamov and E. L. Lapidus, Crystallogr. Rep. 10 (1965) 225. Google Scholar
19. J. Yu and H. Yun, Acta Cryst. E 67 (2011) i45. Web of Science, Google Scholar
20. P. Rahlfs, Z. Phys. Chem. 1 (1936) 157. Google Scholar
21. C. M. Fang, R. A. de Groot and G. A. Wiegers, J. Phys. Chem. Solids 63 (2002) 457. Web of Science, ADS, Google Scholar
22. T. Ben Nasr, H. Maghraoui-Meherzi, H. Ben Abdallah and R. Bennaceur, Solid State Sci. 26 (2013) 65. Web of Science, ADS, Google Scholar
23. P. Naumov, O. Barkalov, H. Mirhosseini, C. Felser and S. A. Medvedev, J. Phys: Condens. Matter 28 (2016) 385801. Web of Science, Google Scholar
24. P. Hohenberg and W. Khon, Phys. Rev. B 136 (1964) B864. Web of Science, ADS, Google Scholar
25. J. Perdew, K. Burk and Y. Wang, Phys. Rev. B 54 (1996) 16533. Web of Science, ADS, Google Scholar
26. M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119 (1999) 67. Web of Science, ADS, Google Scholar
27. R. F. Hashimov, N. A. Ismayilova, F. A. Mikailzade, A. O. Dashdemirov, A. V. Trukhanov, S. V. Trukhanov, Y. I. Aliyev, E. B. Asgerov, S. H. Jabarov and N. T. Dang, Mod. Phys. Lett. B 32 (2018) 1850186. Link, Web of Science, ADS, Google Scholar
28. H. Monkhorst and J. Pack, Phys. Rev. B 13 (1976) 5188. Web of Science, ADS, Google Scholar