INFLUENCE OF VACANCY DEFECTS AND IMPURITIES ON THE ELECTRONIC STRUCTURE OF TWO-DIMENSIONAL CRYSTALS OF MoS2, MoSе2, WS2 AND WSe2
Abstract
The possibility of band gap engineering by means of impurities or vacancies is investigated in two-dimensional dichalcogenide crystals of MoS2, MoSe2, WS2 and WSe2. Oxygen impurity atoms are considered to substitute chalcogen atoms or to adsorb at the surface of the crystal. The atom substitution leads to a slight increase in the energy band gap, while the adsorption of oxygen atoms at the surface decreases the gap relative to the unalloyed material. A vacancy in the position of the chalcogen atom leads to the change in the band dispersion and the appearance of additional energy levels.
About the Authors
A, V, Krivosheeva
Belarusian State University of Informatics and Radioelectronics
Belarus
Ph. D. (Physics and Mathematics), Senior researcher
Belarus
Ph. D. (Physics and Mathematics), Senior researcher
V. L. Shaposhnikov
Belarusian State University of Informatics and Radioelectronics
Belarus
Ph. D. (Physics and Mathematics), Senior researcher
Belarus
Ph. D. (Physics and Mathematics), Senior researcher
V. E. Borisenko
Belarusian State University of Informatics and Radioelectronics
Russian Federation
D. Sc. (Physics and Mathematics), Professor, Head of the Department
Russian Federation
D. Sc. (Physics and Mathematics), Professor, Head of the Department
References
1. Kitaigorodskii A. I. Molecular crystals. Moscow, Nauka, 1971. 424 p. (in Russian)
2. Radisavljevic B., Radenovic A., Brivio J., Giacometti V., Kis A. Single-layer MoS2 transistors. Nature Nanotechnology, 2011, vol. 6, pp. 147–150. doi:10.1038/nnano.2010.279.
3. Radisavljevic B., Whitwick M. B., Kis A. Integrated circuits and logic operations based on single-layer MoS2. ACS Nano, 2011, vol. 5, no. 12, pp. 9934–9938. doi:10.1021/nn203715c.
4. Yin Z., Hai L., Hong L., Lin J., Yumeng S., Yinghui S., Gang L., Qing Z., Xiaodong C., Hua Z.. Single-layer MoS2 phototransistors. ACS Nano, 2012, vol. 6, no. 1, pp. 74–80. doi: 10.1021/nn2024557.
5. Qiu H., Pan L., Yao Z., Li J., Shi Y., Wang X. Electrical characterization of back-gated bi-layer MoS2 field-effect transistors and the effect of ambient on their performances. Applied Physics Letters, 2012, vol. 100, no. 12, pp. 123104 (1–3). doi:10.1063/1.3696045.
6. Krivosheeva A. V. Prospective semiconducting compounds and nanostructures for optoelectronics, photovoltaics and spintronics. Doklady Belorusskogo gosudarstvennogo universiteta informatiki i radioelektroniki [Reports of the Belarusian State University of Informatics and Radio Electronics], 2016, no. 3 (97), pp. 12–17 (in Russian).
7. Krivosheeva A. V., Shaposhnikov V. L., Borisenko V. E., Lazzari J.-L. Electronic and dynamical properties of bulk and layered MoS2. Doklady Belorusskogo gosudarstvennogo universiteta informatiki i radioelektroniki [Reports of the Belarusian State University of Informatics and Radio Electronics], 2014, no. 5 (83), pp. 34–37 (in Russian).
8. Ceperley D. M., Alder B. J. Ground State of the Electron Gas by a Stochastic Method. Physical Review Letters, 1980, vol. 45, no. 7, pp. 566–569. doi: 10.1103/physrevlett.45.566.
9. Perdew J. P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters, 1996, vol. 77, no. 18, pp. 3865–3868. doi:10.1103/physrevlett.77.3865.
10. Kresse G., Furthmüller J. Efficient interactive schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 1996, vol. 54, no. 16, pp. 11169–11186. doi: 10.1103/physrevb.54.11169.
11. Kadantsev E. S., Hawrylak P. Electronic structure of a single MoS2 monolayer. Solid State Communications, 2012, vol. 152, no. 10, pp. 909–913. doi:10.1016/j.ssc.2012.02.005.
Review
Views: 905
Email this article 