bsuirДоклады БГУИРDoklady BGUIR1729-76482708-0382БГУИРbsuir-893Research ArticleСтатьиМЕТОДИКА МОДЕЛИРОВАНИЯ ЭЛЕКТРОННЫХ СВОЙСТВ ОБЪЕМНЫХ ПОЛУПРОВОДНИКОВЫХ СОЕДИНЕНИЙThe methodology of modeling of electronic properties of bulk semiconductor compoundsКривошееваА. В.KrivosheevaA. V.anna@nano.bsuir.edu.byШапошниковВ. Л.ShaposhnikovV. L.noemail@neicon.ruБорисенкоВ. Е.BorisenkoV. E.noemail@neicon.ruБелорусский государственный университет информатики и радиоэлектроникBelarusian state university of informatics and radioelectronics201703062019047076Copyright © Кривошеева А.В., Шапошников В.Л., Борисенко В.Е., 20192019Кривошеева А.В., Шапошников В.Л., Борисенко В.Е.Krivosheeva A.V., Shaposhnikov V.L., Borisenko V.E.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://doklady.bsuir.by/jour/article/view/893

Проведен анализ современных методов моделирования фундаментальных электронных свойств объемных полупроводников на основе теории функционала электронной плотности и предложена методика, учитывающая особенности полупроводниковых соединений. Описана последовательность действий по созданию модели исследуемого объекта и оценки ее адекватности. В качестве примера дано сравнение результатов расчетов электронных спектров и оптических функций MoS2, полученных в рамках различных функционалов. Установлены параметры расчетов, дающие приемлемое описание свойств исследуемого материала в рамках представленной методики.

An analysis of modern methods of modeling of the fundamental electronic properties of bulk semiconductors based on the electron density functional theory is performed and a technique taking into account the peculiarities of semiconductor compounds has been proposed. The procedure of creation of a model of the investigated object and an estimation of its adequacy is described. As an example the comparison of the results of calculations of electronic spectra and optical functions of MoS2 obtained in the framework of various functionals is given. The parameters which adequately describe the properties of investigated material in the framework of the presented technique are established.

теория функционала электронной плотностиструктурная оптимизациязапрещенная зонадиэлектрическая функцияelectron density functional theorystructural optimizationband gapdielectric functionReferencesThomas L.H. The calculation of atomic fields // Mathematical Proceedings of the Cambridge Philosophical Society. 1927. Vol. 23, № 05. P. 542-548.Thomas L.H. The calculation of atomic fields // Mathematical Proceedings of the Cambridge Philosophical Society. 1927. Vol. 23, № 05. P. 542-548.Fermi E. Statistical method of investigating electrons in atoms // Z. Phys. 1928. Vol. 48. P.73-79.Fermi E. Statistical method of investigating electrons in atoms // Z. Phys. 1928. Vol. 48. P.73-79.Slater J.C. A Generalized Self-Consistent Field Method // Phys. Rev. 1953. Vol. 91. P. 528-530.Slater J.C. A Generalized Self-Consistent Field Method // Phys. Rev. 1953. Vol. 91. P. 528-530.Evarestov R.A. Theoretical Modeling of Inorganic Nanostructures: Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires. Springer-Verlag Berlin Heidelberg 2015.Evarestov R.A. Theoretical Modeling of Inorganic Nanostructures: Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires. Springer-Verlag Berlin Heidelberg 2015.Бехштедт Ф., Эндерлайн Р. Поверхности и границы раздела полупроводников. М.: Мир, 1990. 488 c.Бехштедт Ф., Эндерлайн Р. Поверхности и границы раздела полупроводников. М.: Мир, 1990. 488 c.Improving the efficiency of FP-LAPW calculations / M. Petersen [et al.] // Comp. Phys. Commun. 2000. Vol. 126, № 3. P. 294-309.Improving the efficiency of FP-LAPW calculations / M. Petersen [et al.] // Comp. Phys. Commun. 2000. Vol. 126, № 3. P. 294-309.Kresse G., Furthmüller J. Efficient interactive schemes for ab initio total-energy calculations using a plane-wave basis set // Phys. Rev. B. 1996. Vol. 54. P. 11169-11186.Kresse G., Furthmüller J. Efficient interactive schemes for ab initio total-energy calculations using a plane-wave basis set // Phys. Rev. B. 1996. Vol. 54. P. 11169-11186.Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient Approximation Made Simple // Phys. Rev. Lett. 1996. Vol. 77. P. 3865-3868.Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient Approximation Made Simple // Phys. Rev. Lett. 1996. Vol. 77. P. 3865-3868.Van der Waals density functionals applied to solids / J. Klimeš [et al.] // Phys. Rev. B. 2011. Vol. 83. P. 195131 (1-13).Van der Waals density functionals applied to solids / J. Klimeš [et al.] // Phys. Rev. B. 2011. Vol. 83. P. 195131 (1-13).Electronic structure of MoSe2, MoS2, and WSe2. I. Band-structure calculations and photoelectron spectroscopy / R. Coehoorn [et al.] // Phys. Rev. B. 1987. Vol. 35. P. 6195-6202.Electronic structure of MoSe2, MoS2, and WSe2. I. Band-structure calculations and photoelectron spectroscopy / R. Coehoorn [et al.] // Phys. Rev. B. 1987. Vol. 35. P. 6195-6202.Bromley R.A., Murray R.B., Yoffe A.D. The band structures of some transition metal dichalcogenides. III. Group VIA: trigonal prism materials J. Phys. 1972. C 5. P. 759.Bromley R.A., Murray R.B., Yoffe A.D. The band structures of some transition metal dichalcogenides. III. Group VIA: trigonal prism materials J. Phys. 1972. C 5. P. 759.Gmelin Handbook of Inorganic and Organometallic Chemistry. Springer-Verlag, Berlin, 1995. Vol. B7.Gmelin Handbook of Inorganic and Organometallic Chemistry. Springer-Verlag, Berlin, 1995. Vol. B7.Kadantsev E.S., Hawrylak P. Electronic structure of a single MoS2 monolayer // Sol. State Commun. 2012. Vol. 152. P. 909-913.Kadantsev E.S., Hawrylak P. Electronic structure of a single MoS2 monolayer // Sol. State Commun. 2012. Vol. 152. P. 909-913.Adsorption and Diffusion of Lithium on MoS2 Monolayer: The Role of Strain and Concentration / H.J. Chen [et al.] // Int. J. Electrochem. Sci. 2013. Vol. 8. P. 2196-2203.Adsorption and Diffusion of Lithium on MoS2 Monolayer: The Role of Strain and Concentration / H.J. Chen [et al.] // Int. J. Electrochem. Sci. 2013. Vol. 8. P. 2196-2203.Ab initio modeling of the structural, electronic and optical properties of AIIBIVCV2 semiconductors V.L. Shaposhnikov [et al.] // Phys. Rev. B. 2012. Vol. 85. P. 205201 (1-9).Ab initio modeling of the structural, electronic and optical properties of AIIBIVCV2 semiconductors V.L. Shaposhnikov [et al.] // Phys. Rev. B. 2012. Vol. 85. P. 205201 (1-9).Structural, electronic and optical properties of II-IV-N2 compounds (II = Be, Zn; IV = Si, Ge) V.L. Shaposhnikov [et al.] // Phys. Stat. Sol. (b). 2008. Vol. 245. № 1. P. 142-148.Structural, electronic and optical properties of II-IV-N2 compounds (II = Be, Zn; IV = Si, Ge) V.L. Shaposhnikov [et al.] // Phys. Stat. Sol. (b). 2008. Vol. 245. № 1. P. 142-148.Полупроводниковые свойства CrSi2 c деформированной решеткой / А.В. Кривошеева [и др.] // Физика и техника полупроводников. 2003. Т. 37, № 4. С. 402-407.Полупроводниковые свойства CrSi2 c деформированной решеткой / А.В. Кривошеева [и др.] // Физика и техника полупроводников. 2003. Т. 37, № 4. С. 402-407.Electronic and magnetic properties of Mn-doped BeSiAs2 and BeGeAs2 compounds / A.V. Krivosheeva [et al.] // J. Phys.: Condens. Matter. 2009. Vol. 21. P. 045507 (6 pp).Electronic and magnetic properties of Mn-doped BeSiAs2 and BeGeAs2 compounds / A.V. Krivosheeva [et al.] // J. Phys.: Condens. Matter. 2009. Vol. 21. P. 045507 (6 pp).Magnetic properties of semiconducting chalcopyrites / A.V. Krivosheeva [et al.] // Physica Status Solidi (b). 2014. № 251 (5). P. 1007-1019.Magnetic properties of semiconducting chalcopyrites / A.V. Krivosheeva [et al.] // Physica Status Solidi (b). 2014. № 251 (5). P. 1007-1019.Electronic and dynamical properties of bulk and layered MoS2 / A.V. Krivosheeva [et al.] // Доклады БГУИР. 2014. № 5 (83). С. 34-37.Electronic and dynamical properties of bulk and layered MoS2 / A.V. Krivosheeva [et al.] // Доклады БГУИР. 2014. № 5 (83). С. 34-37.Krivosheeva A.V. Possibilities of band gap engineering in two-dimensional hexagonal dichalcogenides // Proceedings of International Conference Nanomeeting-2015. In: Physics, Chemistry and Application of Nanostructures. Singapore, 2015. P. 161-168.Krivosheeva A.V. Possibilities of band gap engineering in two-dimensional hexagonal dichalcogenides // Proceedings of International Conference Nanomeeting-2015. In: Physics, Chemistry and Application of Nanostructures. Singapore, 2015. P. 161-168.Band gap modifications of two-dimensional defected MoS2 / A.V. Krivosheeva [et al.] // Int. J. Nanotechnol. 2015. Vol. 12, № 8-9. P. 654-662.Band gap modifications of two-dimensional defected MoS2 / A.V. Krivosheeva [et al.] // Int. J. Nanotechnol. 2015. Vol. 12, № 8-9. P. 654-662.Theoretical study of defect impact on two-dimensional MoS2 / A.V. Krivosheeva [et al.] // J. Semiconductors. 2015. Vol. 36 (12). P. 122002 (6 pp).Theoretical study of defect impact on two-dimensional MoS2 / A.V. Krivosheeva [et al.] // J. Semiconductors. 2015. Vol. 36 (12). P. 122002 (6 pp).

The authors declare that there are no conflicts of interest present.