informИнформатикаInformatics1816-03012617-6963UIIP NASBinform-87Research ArticleМАТЕМАТИЧЕСКОЕ МОДЕЛИРОВАНИЕMATHEMATICAL MODELINGAB INITIO МОДЕЛИРОВАНИЕ ЭЛЕКТРОННЫХ СВОЙСТВ ДВУХМЕРНОГО МОЛИБДЕНИТАAB INITIO MODELLING OF ELECTRONIC PROPERTIES OF TWO-DIMENSIONAL MOLYBDENUM DISULFIDEКозловаО. А.KozlovaO. A.nvv@bsuir.byНелаевВ. В.NelayevV. V.nvv@bsuir.byБелорусский государственный университет информатики и радиоэлектроникиRussian Federation201301102016035864Copyright © Козлова О.А., Нелаев В.В., 20162016Козлова О.А., Нелаев В.В.Kozlova O.A., Nelayev V.V.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://inf.grid.by/jour/article/view/87

Посредством ab initio, из первых принципов, моделирования исследуются электронные свой-ства трехмерной и двухмерной структур молибденита, MoS2, сформированных вдоль <001>, <010> и <100> кристаллографических направлений. Проводятся расчеты электронной плотности и зонной структуры. Показывается, что зонные структуры 2D-<010> и -<100> MoS2 идентичны. Зонная структура 2D-<001> MoS2 отличается наличием прямозонного перехода и отсутствием дополни-тельных энергетических уровней. Обнаруженные особенности подтверждают возможность нали-чия в MoS2, как и у графена, исключительных электронных и магнитных свойств.

The electronic properties of the three- and two-dimensional structures of molybdenum disulfide, formed along <001>, <010>and<100> crystallographic directions, are studied by means of ab initio, from first principles, modeling methods. Electron density and zone structure calculations are performed. It is shown that the zone diagrams of 2D-<010> and -<100> MoS2 are identical. The zone structure of 2D-<001> MoS2 distinguishes by the direct band gap transition and the absence of the additional energetic levels. The detected peculiarities confirm the possibility that MoS2, as well as graphene, possess unique electronic and magnetic properties.

ReferencesKresse, G. From ultrasoft pseudopotentials to the projector augmented-wave method /G. Kresse, D. Joubert // Physical Review. B. – 1999. – Vol. 54. – P. 1758–1775.Kresse, G. From ultrasoft pseudopotentials to the projector augmented-wave method /G. Kresse, D. Joubert // Physical Review. B. – 1999. – Vol. 54. – P. 1758–1775.Kresse, G. Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave set / G. Kresse, J. Furthmuller // Comput. Mat. Sci. – 1996. – Vol. 6. – P. 15–50.Kresse, G. Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave set / G. Kresse, J. Furthmuller // Comput. Mat. Sci. – 1996. – Vol. 6. – P. 15–50.Durinck, J. Influence of crystal chemistry on ideal plastic shear anisotropy in forsterite: first principle calculations / J. Durinck, A. Legris, P. Cordier // American Mineralogist. – 2005. –Vol. 90. – P. 1072–1077.Durinck, J. Influence of crystal chemistry on ideal plastic shear anisotropy in forsterite: first principle calculations / J. Durinck, A. Legris, P. Cordier // American Mineralogist. – 2005. –Vol. 90. – P. 1072–1077.Nair, N.N. Glycine at the pyrite/water interface: an ab initio metadynamics study / N.N. Nair,E. Schreiner, D. Marx // Proceedings of NIC Symposium 2008. John von Neumann Institute for Computing.– Jülich, Germany, 2008. – Vol. 39. – P. 101–108.Nair, N.N. Glycine at the pyrite/water interface: an ab initio metadynamics study / N.N. Nair,E. Schreiner, D. Marx // Proceedings of NIC Symposium 2008. John von Neumann Institute for Computing.– Jülich, Germany, 2008. – Vol. 39. – P. 101–108.Wang, L. Ab initio study of the surface properties and nanoscale effects of LiMnPO4 / L. Wang,F. Zhou, G. Ceder // Electrochemical and Solid-State Letters. – 2008. – Vol. 11. – P. A94–A96.Wang, L. Ab initio study of the surface properties and nanoscale effects of LiMnPO4 / L. Wang,F. Zhou, G. Ceder // Electrochemical and Solid-State Letters. – 2008. – Vol. 11. – P. A94–A96.Lei, Y. First principles study of the size effect of TiO2 anatase nanoparticles in dyesensitized solar cell / Y. Lei, H. Liu, W. Xiao // Modell. Simul. Mater. Sci. Eng. – 2010 – Vol. 18. – P. 025004–025011.Lei, Y. First principles study of the size effect of TiO2 anatase nanoparticles in dyesensitized solar cell / Y. Lei, H. Liu, W. Xiao // Modell. Simul. Mater. Sci. Eng. – 2010 – Vol. 18. – P. 025004–025011.Double-gate strained-Ge heterostructure tunneling FET (TFET) with record high drive currents and 60mV/dec subthreshold slope / T. Krishnamohan [et al.] // Proceedings of Electron Devices Meeting (IEDM). IEEE International. – San Francisco, USA, 2008. – P. 1–3.Double-gate strained-Ge heterostructure tunneling FET (TFET) with record high drive currents and 60mV/dec subthreshold slope / T. Krishnamohan [et al.] // Proceedings of Electron Devices Meeting (IEDM). IEEE International. – San Francisco, USA, 2008. – P. 1–3.Conroy, M. Anisotropic constitutive relationships in energetic materials: PETN and HMX /M. Conroy, I.I. Oleynik, C.T. White // AIP Conf. Proc. – 2007. – Vol. 955. – P. 361–364.Conroy, M. Anisotropic constitutive relationships in energetic materials: PETN and HMX /M. Conroy, I.I. Oleynik, C.T. White // AIP Conf. Proc. – 2007. – Vol. 955. – P. 361–364.Friak, M. Ab initio calculation of tensile strength in iron / M. Friak, M. Sob, V. Vitek // Phil.Mag. – 2003. – Vol. 83. – P. 3529–3537.Friak, M. Ab initio calculation of tensile strength in iron / M. Friak, M. Sob, V. Vitek // Phil.Mag. – 2003. – Vol. 83. – P. 3529–3537.Tung, J.C. An ab initio study of the magnetic and electronic properties of Fe, Co, and Ni nanowires on Cu(001) surface / J.C. Tung, G.Y. Guo // Computer Physics Communications. – 2011. –Vol. 182(1). – P. 84–86.Tung, J.C. An ab initio study of the magnetic and electronic properties of Fe, Co, and Ni nanowires on Cu(001) surface / J.C. Tung, G.Y. Guo // Computer Physics Communications. – 2011. –Vol. 182(1). – P. 84–86.The rise of graphene / S. Novoselov [et al.] // Nature Mater. – 2007. – Vol. 6. – P.183–191.The rise of graphene / S. Novoselov [et al.] // Nature Mater. – 2007. – Vol. 6. – P.183–191.Nelayev, V. Magnetism of graphene with vacancy clusters / V. Nelayev, A. Mironchik //Mater. Phys. Mech. – 2010. – Vol. 9. – P.26–34.Nelayev, V. Magnetism of graphene with vacancy clusters / V. Nelayev, A. Mironchik //Mater. Phys. Mech. – 2010. – Vol. 9. – P.26–34.Исаева, А.А. Создание новых материалов для микро- и наноэлектроники на основе наноблочных смешанных халькогенидов переходных (Ni, Fе)-непереходных металлов /А.А. Исаева, А.Н. Кузнецов // Международный форум по нанотехнологиям Rusnanotech. – М.,2008. – С. 322–324.Исаева, А.А. Создание новых материалов для микро- и наноэлектроники на основе наноблочных смешанных халькогенидов переходных (Ni, Fе)-непереходных металлов /А.А. Исаева, А.Н. Кузнецов // Международный форум по нанотехнологиям Rusnanotech. – М.,2008. – С. 322–324.Single-layer MoS2 transistors / B. Radisavljevic [et al.] // Nature Nanotechnology. – 2011. –Vol. 6. – P. 147–150.Single-layer MoS2 transistors / B. Radisavljevic [et al.] // Nature Nanotechnology. – 2011. –Vol. 6. – P. 147–150.Lebegue, S. Electronic structure of two-dimensional crystals from ab initio theory /S. Lebegue, O. Ericsson // Physical Review. B. – 2009. – Vol. 79. – P. 115409–115412.Lebegue, S. Electronic structure of two-dimensional crystals from ab initio theory /S. Lebegue, O. Ericsson // Physical Review. B. – 2009. – Vol. 79. – P. 115409–115412.Fabrication of inorganic molybdenum disulfide fullerenes by arc in water / N. Sano [et al.] //Chemical Physics Letters. – 2003. – Vol. 368. – P. 331–337.Fabrication of inorganic molybdenum disulfide fullerenes by arc in water / N. Sano [et al.] //Chemical Physics Letters. – 2003. – Vol. 368. – P. 331–337.An alternative route to molybdenum disulfide nanotubes / W-K Hsu [et al.] // American Chemical Society. – 2000. – Vol. 122. – P. 10155–10158.An alternative route to molybdenum disulfide nanotubes / W-K Hsu [et al.] // American Chemical Society. – 2000. – Vol. 122. – P. 10155–10158.Lithium dynamics in molybdenum disulfide intercalation compounds studied by nuclear magnetic resonance / J.P. Donoso // Brazilian Journal of Physics. – 2006. – Vol. 36 (1A) – P. 55–60.Lithium dynamics in molybdenum disulfide intercalation compounds studied by nuclear magnetic resonance / J.P. Donoso // Brazilian Journal of Physics. – 2006. – Vol. 36 (1A) – P. 55–60.Schoenfeld, B. Anisotropic mean-square displacements (MSD) in single crystals of 2H- and 3R-MoS2 / B. Schoenfeld, J.J. Huang, S.C. Moss // Acta Cryst. B. – 1983. – Vol. 39. – P. 404–407.Schoenfeld, B. Anisotropic mean-square displacements (MSD) in single crystals of 2H- and 3R-MoS2 / B. Schoenfeld, J.J. Huang, S.C. Moss // Acta Cryst. B. – 1983. – Vol. 39. – P. 404–407.Y2O3 and MoS2 electronic properties simulation / A. Gulay [et al.] // Proceedings of MEMSTECH’ 2011. – Polyana, Ukraine, 2011. – P. 111–113.Y2O3 and MoS2 electronic properties simulation / A. Gulay [et al.] // Proceedings of MEMSTECH’ 2011. – Polyana, Ukraine, 2011. – P. 111–113.VASP the GUIDE [Электронный ресурс] / G. Kresse, J. Furthmuller // University of Vienna.– 2007. – P. 40. – Mode of access : http://wolf.ifj.edu.pl./workshop/work2008/tutorial/vasp.рdf. – Date of access : 12.01.2013.VASP the GUIDE [Электронный ресурс] / G. Kresse, J. Furthmuller // University of Vienna.– 2007. – P. 40. – Mode of access : http://wolf.ifj.edu.pl./workshop/work2008/tutorial/vasp.рdf. – Date of access : 12.01.2013.

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