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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="ru"><front><journal-meta><journal-id journal-id-type="publisher-id">dan</journal-id><journal-title-group><journal-title xml:lang="ru">Доклады Национальной академии наук Беларуси</journal-title><trans-title-group xml:lang="en"><trans-title>Doklady of the National Academy of Sciences of Belarus</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">1561-8323</issn><issn pub-type="epub">2524-2431</issn><publisher><publisher-name>The Republican Unitary Enterprise Publishing House "Belaruskaya Navuka"</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.29235/1561-8323-2021-65-1-40-45</article-id><article-id custom-type="elpub" pub-id-type="custom">dan-943</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>ФИЗИКА</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="en"><subject>PHYSICS</subject></subj-group></article-categories><title-group><article-title>Влияние деформаций решетки на электронную структуру монослоя дисульфида молибдена</article-title><trans-title-group xml:lang="en"><trans-title>Influence of lattice deformations on the electronic structure of the molybdenum disulfide monolayer</trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Кривошеева</surname><given-names>А. В.</given-names></name><name name-style="western" xml:lang="en"><surname>Krivosheeva</surname><given-names>A. V.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Кривошеева Анна Владимировна – д-р физ.-мат. наук, вед. науч. сотрудник.</p><p>ул. П. Бровки, 6, 220013, Минск</p></bio><bio xml:lang="en"><p>Krivosheeva Anna V. – D. Sc. (Physics and Mathematics), Leading researcher</p><p>6, P. Brovka Str., 220013, Minsk</p></bio><email xlink:type="simple">krivosheeva@bsuir.by</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Шапошников</surname><given-names>В. Л.</given-names></name><name name-style="western" xml:lang="en"><surname>Shaposhnikov</surname><given-names>V. L.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Шапошников Виктор Львович – канд. физ.-мат. наук, вед. науч. сотрудник</p><p>ул. П. Бровки, 6, 220013, Минск</p><p> </p></bio><bio xml:lang="en"><p>Shaposhnikov Victor L. – Ph. D. (Physics and Mathematics), Leading researcher</p><p>6, P. Brovka Str., 220013, Minsk</p></bio><email xlink:type="simple">shaposhnikov@bsuir.by</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Борисенко</surname><given-names>В. Е.</given-names></name><name name-style="western" xml:lang="en"><surname>Borisenko</surname><given-names>V. E.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Борисенко Виктор Евгеньевич – д-р физ.-мат. наук, профессор, заведующий кафедрой</p><p>ул. П. Бровки, 6, 220013, Минск</p><p> </p></bio><bio xml:lang="en"><p>Borisenko Victor E. – D. Sc. (Physics and Mathematics), Professor, Head of the Department</p><p>6, P. Brovka Str., 220013, Minsk</p></bio><email xlink:type="simple">borisenko@bsuir.by</email><xref ref-type="aff" rid="aff-2"/></contrib></contrib-group><aff-alternatives id="aff-1"><aff xml:lang="ru"><institution>Белорусский государственный университет информатики и радиоэлектроники</institution></aff><aff xml:lang="en"><institution>Belarusian State University of Informatics and Radioelectronics</institution></aff></aff-alternatives><aff-alternatives id="aff-2"><aff xml:lang="ru"><institution>Белорусский государственный университет информатики и радиоэлектроники; Национальный исследовательский ядерный университет «МИФИ»</institution></aff><aff xml:lang="en"><institution>Belarusian State University of Informatics and Radioelectronics</institution></aff></aff-alternatives><pub-date pub-type="collection"><year>2021</year></pub-date><pub-date pub-type="epub"><day>23</day><month>02</month><year>2021</year></pub-date><volume>65</volume><issue>1</issue><fpage>40</fpage><lpage>45</lpage><permissions><copyright-statement>Copyright &amp;#x00A9; Кривошеева А.В., Шапошников В.Л., Борисенко В.Е., 2021</copyright-statement><copyright-year>2021</copyright-year><copyright-holder xml:lang="ru">Кривошеева А.В., Шапошников В.Л., Борисенко В.Е.</copyright-holder><copyright-holder xml:lang="en">Krivosheeva A.V., Shaposhnikov V.L., Borisenko V.E.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://doklady.belnauka.by/jour/article/view/943">https://doklady.belnauka.by/jour/article/view/943</self-uri><abstract><p>Методами теоретического моделирования определены возможности и условия модификации ширины запрещенной зоны и характера межзонных переходов при воздействии сжимающих и растягивающих напряжений на кристаллическую решетку дисульфида молибдена мономолекулярной толщины. Показано, что в зависимости от направления и величины возникающей деформации решетки материал может быть как прямозонным, так и непрямозонным полупроводником, и определены условия таких трансформаций. Результаты свидетельствуют о потенциальной возможности применения монослоев дисульфида молибдена в наноэлектронных приборах нового поколения с управляемым направлением движения носителей заряда.</p></abstract><trans-abstract xml:lang="en"><p>The possibilities and conditions for modifying the band gap and the behavior of interband transitions under compressive and tensile strains in the crystal lattice of a molybdenum disulfide monolayer have been determined by theoretical modeling. It is shown that depending on the value and direction of the strains the compound may be a direct-gap or indirect-gap semiconductor, and the conditions for such transformations are determined. The results demonstrate a potential use of the molybdenum disulfide monolayer in nanoelectronic devices of new generation in which controlled transport of charge carriers is possible</p></trans-abstract><kwd-group xml:lang="ru"><kwd>дисульфид молибдена</kwd><kwd>монослой</kwd><kwd>зонная структура</kwd><kwd>ширина запрещенной зоны</kwd><kwd>деформация</kwd><kwd>напряжения</kwd></kwd-group><kwd-group xml:lang="en"><kwd>molybdenum disulfide</kwd><kwd>monolayer</kwd><kwd>band structure</kwd><kwd>band gap</kwd><kwd>deformation</kwd><kwd>strains</kwd></kwd-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">Electric field effect in atomically thin carbon films / K. S. Novoselov [et al.] // Science. – 2004. – Vol. 306, N 5696. – P. 666–669. https://doi.org/10.1126/science.1102896</mixed-citation><mixed-citation xml:lang="en">Novoselov K. S., Geim A. K., Morozov S. V., Jiang D., Zhang Y., Dubonos S. V., Grigorieva I. V., Firsov A. A. Electric field effect in atomically thin carbon films. Science, 2004, vol. 306, no. 5696, pp. 666–669. https://doi.org/10.1126/science.1102896</mixed-citation></citation-alternatives></ref><ref id="cit2"><label>2</label><citation-alternatives><mixed-citation xml:lang="ru">Single-layer MoS2 transistors / B. Radisavljevic [et al.] // Nature Nanotechnology. – 2011. – Vol. 6, N 3. – P. 147–150. https://doi.org/10.1038/nnano.2010.279</mixed-citation><mixed-citation xml:lang="en">Radisavljevic B., Radenovic A., Brivio J., Giacometti V., Kis A. Single-layer MoS2 transistors. Nature Nanotechnology, 2011, vol. 6, no. 3, pp. 147–150. https://doi.org/10.1038/nnano.2010.279</mixed-citation></citation-alternatives></ref><ref id="cit3"><label>3</label><citation-alternatives><mixed-citation xml:lang="ru">Low-temperature photocarrier dynamics in monolayer MoS2 / T. Korn [et al.] // Appl. Phys. Lett. – 2011. – Vol. 99, N 10. – Art. 102109 (1–3). https://doi.org/10.1063/1.3636402</mixed-citation><mixed-citation xml:lang="en">Korn T., Heydrich S., Hirmer M., Schmutzler J., Schüller C. Low-temperature photocarrier dynamics in monolayer MoS2. Applied Physics Letters, 2011, vol. 99, no. 10, art. 102109 (1–3). https://doi.org/10.1063/1.3636402</mixed-citation></citation-alternatives></ref><ref id="cit4"><label>4</label><citation-alternatives><mixed-citation xml:lang="ru">Radisavljevic, B. Integrated circuits and logic operations based on single-layer MoS2 / B. Radisavljevic, M. B. Whitwick, A. Kis // ACS Nano. – 2011. – Vol. 5, N 12. – P. 9934–9938. https://doi.org/10.1021/nn203715c</mixed-citation><mixed-citation xml:lang="en">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. https://doi.org/10.1021/nn203715c</mixed-citation></citation-alternatives></ref><ref id="cit5"><label>5</label><citation-alternatives><mixed-citation xml:lang="ru">Single-layer MoS2 phototransistors / Z. Yin [et al.] // ACS Nano. – 2012. – Vol. 6, N 1. – P. 74–80. https://doi.org/10.1021/nn2024557</mixed-citation><mixed-citation xml:lang="en">Yin Z., Li H., Li H., Jiang L., Shi Yu., Sun Yi., Lu G., Zhang Q., Chen X., Zhang H. Single-layer MoS2 phototransistors. ACS Nano, 2012, vol. 6, no. 1, pp. 74–80. https://doi.org/10.1021/nn2024557</mixed-citation></citation-alternatives></ref><ref id="cit6"><label>6</label><citation-alternatives><mixed-citation xml:lang="ru">Strain-induced semiconductor to metal transition in the two-dimensional honeycomb structure of MoS2 / E. Scalise [et al.] // Nano Research. – 2012. – Vol. 5, N 1. – P. 43–48. https://doi.org/10.1007/s12274-011-0183-0</mixed-citation><mixed-citation xml:lang="en">Scalise E., Houssa M., Pourtois G., Afanas’ev V., Stesmans A. Strain-induced semiconductor to metal transition in the two-dimensional honeycomb structure of MoS2. Nano Research, 2012, vol. 5, no. 1, pp. 43–48. https://doi.org/10.1007/s12274-011-0183-0</mixed-citation></citation-alternatives></ref><ref id="cit7"><label>7</label><citation-alternatives><mixed-citation xml:lang="ru">Band gap modifications of two-dimensional defected MoS2 / A. V. Krivosheeva [et al.] // Int. J. Nanotechnol. – 2015. – Vol. 12, N 8/9. – P. 654–662. https://doi.org/10.1504/ijnt.2015.068886</mixed-citation><mixed-citation xml:lang="en">Krivosheeva A. V., Shaposhnikov V. L., Borisenko V. E., Lazzari J. L., Skorodumova N. V., Tay B. K. Band gap modifications of two-dimensional defected MoS2. International Journal of Nanotechnology, 2015, vol. 12, no. 8/9, pp. 654–662. https://doi.org/10.1504/ijnt.2015.068886</mixed-citation></citation-alternatives></ref><ref id="cit8"><label>8</label><citation-alternatives><mixed-citation xml:lang="ru">Shaposhnikov, V. L. Impact of defects on electronic properties of heterostructures constructed from monolayers of transition metal dichalcogenides / V. L. Shaposhnikov, A. V. Krivosheeva, V. E. Borisenko // Phys. Status Solidi B. – 2019. – Vol. 256, N 5. – Art. 1800355 (1–7). https://doi.org/10.1002/pssb.201800355</mixed-citation><mixed-citation xml:lang="en">Shaposhnikov V. L., Krivosheeva A. V., Borisenko V. E. Impact of defects on electronic properties of heterostructures constructed from monolayers of transition metal dichalcogenides. Physica Status Solidi B, 2019, vol. 256, no. 5, art. 1800355 (1–7). https://doi.org/10.1002/pssb.201800355</mixed-citation></citation-alternatives></ref><ref id="cit9"><label>9</label><citation-alternatives><mixed-citation xml:lang="ru">Energy band gap tuning in Te-doped WS2/WSe2 heterostructures / A. V. Krivosheeva [et al.] // Journal of Materials Science. – 2020. – Vol. 55, N 23. – P. 9695–9702. https://doi.org/10.1007/s10853-020-04485-x</mixed-citation><mixed-citation xml:lang="en">Krivosheeva A. V., Shaposhnikov V. L., Borisenko V. E., Lazzari J. L. Energy band gap tuning in Te-doped WS2/WSe2 heterostructures. Journal of Materials Science, 2020, vol. 55, no. 23, pp. 9695–9702. https://doi.org/10.1007/s10853-020-04485-x</mixed-citation></citation-alternatives></ref><ref id="cit10"><label>10</label><citation-alternatives><mixed-citation xml:lang="ru">Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H-MX2 semiconductors (M = Mo, W; X = S, Se, Te) / W. S. Yun [et al.] // Phys. Rev. B. – 2012. – Vol. 85, N 3. – Art. 033305 (1–5). https://doi.org/10.1103/physrevb.85.033305</mixed-citation><mixed-citation xml:lang="en">Yun W. S., Han S. W., Hong S. C., Kim I. G., Lee J. D. Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H-MX2 semiconductors (M = Mo, W; X = S, Se, Te). Physical Review B, 2012, vol. 85, no. 3, art. 033305(1–5). https://doi.org/10.1103/physrevb.85.033305</mixed-citation></citation-alternatives></ref><ref id="cit11"><label>11</label><citation-alternatives><mixed-citation xml:lang="ru">Strain-induced magnetism in MoS2 monolayer with defects / P. Tao [et al.] // J. Appl. Phys. – 2014. – Vol. 115, N 5. – Art. 054305. https://doi.org/10.1063/1.4864015</mixed-citation><mixed-citation xml:lang="en">Tao P., Guo H., Yang T., Zhang Z. Strain-induced magnetism in MoS2 monolayer with defects. Journal of Applied Physics, 2014, vol. 115, no. 5, art. 054305. https://doi.org/10.1063/1.4864015</mixed-citation></citation-alternatives></ref><ref id="cit12"><label>12</label><citation-alternatives><mixed-citation xml:lang="ru">Perdew, J. P. Generalized gradient approximation made simple / J. P. Perdew, K. Burke, M. Ernzerhof // Phys. Rev. Lett. – 1996. – Vol. 77, N 18. – P. 3865–3868. https://doi.org/10.1103/physrevlett.77.3865</mixed-citation><mixed-citation xml:lang="en">Perdew J. P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters, 1996, vol. 77, no. 18, pp. 3865–3868. https://doi.org/10.1103/physrevlett.77.3865</mixed-citation></citation-alternatives></ref><ref id="cit13"><label>13</label><citation-alternatives><mixed-citation xml:lang="ru">Kresse G., Furthmüller J. Efficient interactive schemes for ab initio total-energy calculations using a plane-wave basis set / G. Kresse, J. Furthmüller // Phys. Rev. B. – 1996. – Vol. 54, N 16. – P. 11169–11186. https://doi.org/10.1103/physrevb.54.11169</mixed-citation><mixed-citation xml:lang="en">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. https://doi.org/10.1103/physrevb.54.11169</mixed-citation></citation-alternatives></ref><ref id="cit14"><label>14</label><citation-alternatives><mixed-citation xml:lang="ru">Electronic structure of MoSe2, MoS2, and WSe2. I. Band-structure calculations and photoelectron spectroscopy / R. Coehoorn [et al.] // Phys. Rev. B. – 1987. – Vol. 35, N 12. – P. 6195–6202. https://doi.org/10.1103/physrevb.35.6195</mixed-citation><mixed-citation xml:lang="en">Coehoorn R., Haas C., Dijkstra J., Flipse C. J. F., de Groot R. A., Wold A. Electronic structure of MoSe2, MoS2, and WSe2. I. Band-structure calculations and photoelectron spectroscopy. Physical Review B, 1987, vol. 35, no. 12, pp. 6195–6202. https://doi.org/10.1103/physrevb.35.6195</mixed-citation></citation-alternatives></ref><ref id="cit15"><label>15</label><citation-alternatives><mixed-citation xml:lang="ru">Atomically thin MoS2: a new direct-gap semiconductor / K. F. Mak [et al.] // Phys. Rev. Lett. – 2010. – Vol. 105, N 13. – Art. 136805 (1–4). https://doi.org/10.1103/physrevlett.105.136805</mixed-citation><mixed-citation xml:lang="en">Mak K. F., Lee C., Hone J., Shan J., Heinz T. F. Atomically thin MoS2: a new direct-gap semiconductor. Physical Review Letters, 2010, vol. 105, no. 13, art. 136805 (1–4). https://doi.org/10.1103/physrevlett.105.136805</mixed-citation></citation-alternatives></ref></ref-list><fn-group><fn fn-type="conflict"><p>The authors declare that there are no conflicts of interest present.</p></fn></fn-group></back></article>
