<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE article PUBLIC "-//NLM//DTD JATS (Z39.96) Journal Publishing DTD v1.3 20210610//EN" "JATS-journalpublishing1-3.dtd">
<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="en"><front><journal-meta><journal-id journal-id-type="publisher-id">najo</journal-id><journal-title-group><journal-title xml:lang="en">Nanosystems: Physics, Chemistry, Mathematics</journal-title><trans-title-group xml:lang="ru"><trans-title>Наносистемы: физика, химия, математика</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">2220-8054</issn><issn pub-type="epub">2305-7971</issn><publisher><publisher-name>Университет ИТМО</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.17586/2220-8054-2020-11-5-546-552</article-id><article-id custom-type="elpub" pub-id-type="custom">najo-396</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="en"><subject>CHEMISTRY AND MATERIALS SCIENCE</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>ХИМИЯ И НАУКА О МАТЕРИАЛАХ</subject></subj-group></article-categories><title-group><article-title>Stability and electronic properties of ZnSe nanowires: An ab initio approach</article-title><trans-title-group xml:lang="ru"><trans-title></trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Kaushik</surname><given-names>Sanjay Prakash</given-names></name></name-alternatives><bio xml:lang="en"><p>Gurugram – 122103</p></bio><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Singh</surname><given-names>Satyendra</given-names></name></name-alternatives><bio xml:lang="en"><p>Nawalgarh – 333042</p></bio><email xlink:type="simple">satyendra7171@gmail.com</email><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Thakur</surname><given-names>Ram-Krishna</given-names></name></name-alternatives><bio xml:lang="en"><p>Gurugram – 122103</p></bio><xref ref-type="aff" rid="aff-1"/></contrib></contrib-group><aff xml:lang="en" id="aff-1"><institution>School of Basic &amp; Applied Sciences, G.D. Goenka University</institution><country>India</country></aff><aff xml:lang="en" id="aff-2"><institution>Department of Physics, Seth G.B. Podar College</institution><country>India</country></aff><pub-date pub-type="collection"><year>2020</year></pub-date><pub-date pub-type="epub"><day>29</day><month>07</month><year>2025</year></pub-date><volume>11</volume><issue>5</issue><elocation-id>546–552</elocation-id><permissions><copyright-statement>Copyright &amp;#x00A9; Kaushik S., Singh S., Thakur R., 2025</copyright-statement><copyright-year>2025</copyright-year><copyright-holder xml:lang="ru">Kaushik S., Singh S., Thakur R.</copyright-holder><copyright-holder xml:lang="en">Kaushik S., Singh S., Thakur R.</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://nanojournal.ifmo.ru/jour/article/view/396">https://nanojournal.ifmo.ru/jour/article/view/396</self-uri><abstract><p>The presented work revolves around exploration of the structural dependence of electronic properties of zinc selenide nanowire. For this purpose the shapes under consideration are 2 atom linear wire, 2 atom zigzag wire, 4 atom square wire and 6 atom hexagonal wire for zinc selenide. ABINIT code has been used for the study. The band structure, geometrical optimization and stability of proposed structures have been studied. A 4 atom square nanowire structure has come out to be comparatively more stable than other proposed structures while the findings of the study for band structure reveals that zinc selenide nanowires may have conducting, semi conducting or insulating nature which depends on the proposed geometry of the nanowire.</p></abstract><kwd-group xml:lang="en"><kwd>zinc selenide nanowires</kwd><kwd>band structure</kwd><kwd>electronic properties</kwd><kwd>density function theory</kwd></kwd-group><funding-group><funding-statement xml:lang="en">We express our gratitude to G.D. Goenka University, Gurugram (Haryana) and Seth G.B. Podar College, Nawalgarh (Rajasthan) for all the help.</funding-statement></funding-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">LiD., Wu Y., et al. Thermal Conductivity of individual silicon nanowires. Applied Physics Letter, 2003, 83 (14), P. 2934–2936.</mixed-citation><mixed-citation xml:lang="en">LiD., Wu Y., et al. Thermal Conductivity of individual silicon nanowires. Applied Physics Letter, 2003, 83 (14), P. 2934–2936.</mixed-citation></citation-alternatives></ref><ref id="cit2"><label>2</label><citation-alternatives><mixed-citation xml:lang="ru">Tian B., Zheng X., et al. Coaxial silicon nanowires as solar cells and nanoelectronic power sources. Nature, 2007, 449 (7164), P. 885–889.</mixed-citation><mixed-citation xml:lang="en">Tian B., Zheng X., et al. Coaxial silicon nanowires as solar cells and nanoelectronic power sources. Nature, 2007, 449 (7164), P. 885–889.</mixed-citation></citation-alternatives></ref><ref id="cit3"><label>3</label><citation-alternatives><mixed-citation xml:lang="ru">Andrew B.G., Lincoln J.L., Mark S.G., Charles M.L. Growth and transport properties of complementary germanium nanowire field-effect transistors. Applied Physics Letter, 2004, 84 (21), P. 4176–4178.</mixed-citation><mixed-citation xml:lang="en">Andrew B.G., Lincoln J.L., Mark S.G., Charles M.L. Growth and transport properties of complementary germanium nanowire field-effect transistors. Applied Physics Letter, 2004, 84 (21), P. 4176–4178.</mixed-citation></citation-alternatives></ref><ref id="cit4"><label>4</label><citation-alternatives><mixed-citation xml:lang="ru">Chen S.H, Wang S.J.J, Lo C.J., Chi J.Y. White-light emission from organics-capped ZnSe quantum dots and application in white-light-emitting diodes. Applied Physics Letter, 2005, 86 (13), 131905.</mixed-citation><mixed-citation xml:lang="en">Chen S.H, Wang S.J.J, Lo C.J., Chi J.Y. White-light emission from organics-capped ZnSe quantum dots and application in white-light-emitting diodes. Applied Physics Letter, 2005, 86 (13), 131905.</mixed-citation></citation-alternatives></ref><ref id="cit5"><label>5</label><citation-alternatives><mixed-citation xml:lang="ru">Vigue F., Tournie E., Faurie J.P. ZnSe-based Schottky barrier photodetectors. Electronic Letters, 2000, 36 (4), 352.</mixed-citation><mixed-citation xml:lang="en">Vigue F., Tournie E., Faurie J.P. ZnSe-based Schottky barrier photodetectors. Electronic Letters, 2000, 36 (4), 352.</mixed-citation></citation-alternatives></ref><ref id="cit6"><label>6</label><citation-alternatives><mixed-citation xml:lang="ru">Nasieka l., Boyko M., et al. Optical characterization of Er-doped ZnSe for scintillation applications. Optical Materials, 2014, 38, P. 272–277.</mixed-citation><mixed-citation xml:lang="en">Nasieka l., Boyko M., et al. Optical characterization of Er-doped ZnSe for scintillation applications. Optical Materials, 2014, 38, P. 272–277.</mixed-citation></citation-alternatives></ref><ref id="cit7"><label>7</label><citation-alternatives><mixed-citation xml:lang="ru">Ye C., Fang X., et al. Structural characterization of long ZnSe nanowires. Applied Physics A, 2004, 79 (1), P. 113–115.</mixed-citation><mixed-citation xml:lang="en">Ye C., Fang X., et al. Structural characterization of long ZnSe nanowires. Applied Physics A, 2004, 79 (1), P. 113–115.</mixed-citation></citation-alternatives></ref><ref id="cit8"><label>8</label><citation-alternatives><mixed-citation xml:lang="ru">Panda A.B., Acharya S., Efrima S. Ultranarrow ZnSe Nanorodsand Nanowires: Structure, Spectroscopy, and One-Dimensional Properties. Advanced Material, 2005, 17 (20), P. 2471–2474.</mixed-citation><mixed-citation xml:lang="en">Panda A.B., Acharya S., Efrima S. Ultranarrow ZnSe Nanorodsand Nanowires: Structure, Spectroscopy, and One-Dimensional Properties. Advanced Material, 2005, 17 (20), P. 2471–2474.</mixed-citation></citation-alternatives></ref><ref id="cit9"><label>9</label><citation-alternatives><mixed-citation xml:lang="ru">Singh S., Srivastva P. Ab-initio Study of the Structural Stability and Electronic Properties of ZnO Nanowires. Proceedings of fifth international conference “Communication systems and network technologies”, 2015, Gwalior, India, April 4–6, 2015, P. 1279–1283.</mixed-citation><mixed-citation xml:lang="en">Singh S., Srivastva P. Ab-initio Study of the Structural Stability and Electronic Properties of ZnO Nanowires. Proceedings of fifth international conference “Communication systems and network technologies”, 2015, Gwalior, India, April 4–6, 2015, P. 1279–1283.</mixed-citation></citation-alternatives></ref><ref id="cit10"><label>10</label><citation-alternatives><mixed-citation xml:lang="ru">Philipose U., Ruda H.E., et al. Conducticity and photoconductivity in undoped ZnSe array. Journal of Applied Physics, 2006, 99 (6), 066106.</mixed-citation><mixed-citation xml:lang="en">Philipose U., Ruda H.E., et al. Conducticity and photoconductivity in undoped ZnSe array. Journal of Applied Physics, 2006, 99 (6), 066106.</mixed-citation></citation-alternatives></ref><ref id="cit11"><label>11</label><citation-alternatives><mixed-citation xml:lang="ru">Cheng C.L., Chen Y.F. Low temperature synthesis of ZnSe nanowires by self-catalytic liquid-solid growth. Material Chemistry and Physics, 2009, 115 (1), P. 158–160.</mixed-citation><mixed-citation xml:lang="en">Cheng C.L., Chen Y.F. Low temperature synthesis of ZnSe nanowires by self-catalytic liquid-solid growth. Material Chemistry and Physics, 2009, 115 (1), P. 158–160.</mixed-citation></citation-alternatives></ref><ref id="cit12"><label>12</label><citation-alternatives><mixed-citation xml:lang="ru">Archana J., Navaneethan M., et al. Chemical synthesis of monodispersed ZnSe nanowire and its functional properties. Material Letters, 2012, 81, P. 59–61.</mixed-citation><mixed-citation xml:lang="en">Archana J., Navaneethan M., et al. Chemical synthesis of monodispersed ZnSe nanowire and its functional properties. Material Letters, 2012, 81, P. 59–61.</mixed-citation></citation-alternatives></ref><ref id="cit13"><label>13</label><citation-alternatives><mixed-citation xml:lang="ru">Benstaali W., Bentala S., Abbad A., Belaidi A. Ab-initio study of magnetic, electronic and optical properties of ZnSe doped transition metals. Material Science in Semiconductor Processing, 2013, 16 (2), P. 231–237.</mixed-citation><mixed-citation xml:lang="en">Benstaali W., Bentala S., Abbad A., Belaidi A. Ab-initio study of magnetic, electronic and optical properties of ZnSe doped transition metals. Material Science in Semiconductor Processing, 2013, 16 (2), P. 231–237.</mixed-citation></citation-alternatives></ref><ref id="cit14"><label>14</label><citation-alternatives><mixed-citation xml:lang="ru">Arya S., Khan S., et al. Electrical properties of electrodeposited zinc selenide (ZnSe) nanowires. Journal of Material Science, 2014, 25 (9), P. 4150–4155.</mixed-citation><mixed-citation xml:lang="en">Arya S., Khan S., et al. Electrical properties of electrodeposited zinc selenide (ZnSe) nanowires. Journal of Material Science, 2014, 25 (9), P. 4150–4155.</mixed-citation></citation-alternatives></ref><ref id="cit15"><label>15</label><citation-alternatives><mixed-citation xml:lang="ru">Nasieka I., Bokyo M., et al. Optical charecterisation of Er doped ZnSe for scintillation application. Optical Materials, 2014, 38, P. 272–277.</mixed-citation><mixed-citation xml:lang="en">Nasieka I., Bokyo M., et al. Optical charecterisation of Er doped ZnSe for scintillation application. Optical Materials, 2014, 38, P. 272–277.</mixed-citation></citation-alternatives></ref><ref id="cit16"><label>16</label><citation-alternatives><mixed-citation xml:lang="ru">Oksenberg E., Popovitz- Biro R., Rechav K., Joselevich E. Guided growth of Horizontal ZnSe Nanowires and their integration into high performance blue-UV Photodetectors. Advanced Material, 2015, 27 (27), P. 3999–4005.</mixed-citation><mixed-citation xml:lang="en">Oksenberg E., Popovitz- Biro R., Rechav K., Joselevich E. Guided growth of Horizontal ZnSe Nanowires and their integration into high performance blue-UV Photodetectors. Advanced Material, 2015, 27 (27), P. 3999–4005.</mixed-citation></citation-alternatives></ref><ref id="cit17"><label>17</label><citation-alternatives><mixed-citation xml:lang="ru">Zhang Y., Feng G., et al. Firrst principles study of the electronic structures and optical properties of Cr2+ doped ZnSe as a function of impurity concentration. Physica Status Solidi (b), 2016, 253 (6), P. 1133–1137.</mixed-citation><mixed-citation xml:lang="en">Zhang Y., Feng G., et al. Firrst principles study of the electronic structures and optical properties of Cr2+ doped ZnSe as a function of impurity concentration. Physica Status Solidi (b), 2016, 253 (6), P. 1133–1137.</mixed-citation></citation-alternatives></ref><ref id="cit18"><label>18</label><citation-alternatives><mixed-citation xml:lang="ru">Li D., Xing G., et al. Ultrathin ZnSe nanowires: one pot synthesis via a heat triggered precursor slow releasing route, controllable Mn doping and application in UV and near visible light detection. Nanoscale, 2017, 9, P. 15044–15055.</mixed-citation><mixed-citation xml:lang="en">Li D., Xing G., et al. Ultrathin ZnSe nanowires: one pot synthesis via a heat triggered precursor slow releasing route, controllable Mn doping and application in UV and near visible light detection. Nanoscale, 2017, 9, P. 15044–15055.</mixed-citation></citation-alternatives></ref><ref id="cit19"><label>19</label><citation-alternatives><mixed-citation xml:lang="ru">Wisniewski D., Byrne K., et al. Fingerprinting Electronic Structure in Nanomaterials: A Methodology Illustrated by ZnSe Nanowires. Nano Letters, 2019, 19 (4), P. 2259–2266.</mixed-citation><mixed-citation xml:lang="en">Wisniewski D., Byrne K., et al. Fingerprinting Electronic Structure in Nanomaterials: A Methodology Illustrated by ZnSe Nanowires. Nano Letters, 2019, 19 (4), P. 2259–2266.</mixed-citation></citation-alternatives></ref><ref id="cit20"><label>20</label><citation-alternatives><mixed-citation xml:lang="ru">Hohonberg P., Kohn W. Inhomogeneous Electron Gas. Physical Review B, 1964, 136, P. 864–866.</mixed-citation><mixed-citation xml:lang="en">Hohonberg P., Kohn W. Inhomogeneous Electron Gas. Physical Review B, 1964, 136, P. 864–866.</mixed-citation></citation-alternatives></ref><ref id="cit21"><label>21</label><citation-alternatives><mixed-citation xml:lang="ru">Kohn W., Sham L.J. Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review A, 1965, 140 (4), A1133–A1138.</mixed-citation><mixed-citation xml:lang="en">Kohn W., Sham L.J. Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review A, 1965, 140 (4), A1133–A1138.</mixed-citation></citation-alternatives></ref><ref id="cit22"><label>22</label><citation-alternatives><mixed-citation xml:lang="ru">Martin R.M. Electronic Structure, Cambridge University Press, Cambridge, 2009.</mixed-citation><mixed-citation xml:lang="en">Martin R.M. Electronic Structure, Cambridge University Press, Cambridge, 2009.</mixed-citation></citation-alternatives></ref><ref id="cit23"><label>23</label><citation-alternatives><mixed-citation xml:lang="ru">Gonze X., Beuken J.M., et al. First-principles computation of material properties: the ABINIT software project. Computational Material Science, 2002, 25, 478.</mixed-citation><mixed-citation xml:lang="en">Gonze X., Beuken J.M., et al. First-principles computation of material properties: the ABINIT software project. Computational Material Science, 2002, 25, 478.</mixed-citation></citation-alternatives></ref><ref id="cit24"><label>24</label><citation-alternatives><mixed-citation xml:lang="ru">Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient Approximation Made Simple. Physical Review Letter, 1996, 77 (18), P. 3865–3868.</mixed-citation><mixed-citation xml:lang="en">Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient Approximation Made Simple. Physical Review Letter, 1996, 77 (18), P. 3865–3868.</mixed-citation></citation-alternatives></ref><ref id="cit25"><label>25</label><citation-alternatives><mixed-citation xml:lang="ru">Troullier N., Martins J.L. Efficient pseudopotentials for plane-wave calculations. Physical Review B, 1991, 43 (3), P. 1993–2006.</mixed-citation><mixed-citation xml:lang="en">Troullier N., Martins J.L. Efficient pseudopotentials for plane-wave calculations. Physical Review B, 1991, 43 (3), P. 1993–2006.</mixed-citation></citation-alternatives></ref><ref id="cit26"><label>26</label><citation-alternatives><mixed-citation xml:lang="ru">Monkhorstand H.J., Pack J.D. Special points for Brillouin-zone integrations. Physical Review B, 1976, 13 (12), P. 5188–5192.</mixed-citation><mixed-citation xml:lang="en">Monkhorstand H.J., Pack J.D. Special points for Brillouin-zone integrations. Physical Review B, 1976, 13 (12), P. 5188–5192.</mixed-citation></citation-alternatives></ref><ref id="cit27"><label>27</label><citation-alternatives><mixed-citation xml:lang="ru">Srivastava P., Singh S., Mishra A. Stability and Electronic Properties of GaN Nanowires – An Ab-Initio Approach. Journal of Computational &amp; Theoretical Nanoscience, 2008, 5 (4), P. 635–638.</mixed-citation><mixed-citation xml:lang="en">Srivastava P., Singh S., Mishra A. Stability and Electronic Properties of GaN Nanowires – An Ab-Initio Approach. Journal of Computational &amp; Theoretical Nanoscience, 2008, 5 (4), P. 635–638.</mixed-citation></citation-alternatives></ref><ref id="cit28"><label>28</label><citation-alternatives><mixed-citation xml:lang="ru">Srivastava P., Singh S. Linear &amp; Second-order optical response of different GaN Nanowires. Physica E, 2008, 40 (8), P. 2742–2746.</mixed-citation><mixed-citation xml:lang="en">Srivastava P., Singh S. Linear &amp; Second-order optical response of different GaN Nanowires. Physica E, 2008, 40 (8), P. 2742–2746.</mixed-citation></citation-alternatives></ref><ref id="cit29"><label>29</label><citation-alternatives><mixed-citation xml:lang="ru">Singh S., Srivastava P., Mishra A. Ab-initio study of Gallium Arsenide Nanowires. Journal of Computational &amp; Theoretical Nanoscience, 2009, 6 (7), P. 1556–1560.</mixed-citation><mixed-citation xml:lang="en">Singh S., Srivastava P., Mishra A. Ab-initio study of Gallium Arsenide Nanowires. Journal of Computational &amp; Theoretical Nanoscience, 2009, 6 (7), P. 1556–1560.</mixed-citation></citation-alternatives></ref><ref id="cit30"><label>30</label><citation-alternatives><mixed-citation xml:lang="ru">Singh S.S., Srivastava P., Mishra A. Structural Stability and Electronic Properties of GaSb nanowires. Physica E, 2009, 42 (1), P. 46–50.</mixed-citation><mixed-citation xml:lang="en">Singh S.S., Srivastava P., Mishra A. Structural Stability and Electronic Properties of GaSb nanowires. Physica E, 2009, 42 (1), P. 46–50.</mixed-citation></citation-alternatives></ref><ref id="cit31"><label>31</label><citation-alternatives><mixed-citation xml:lang="ru">Srivastava P., Singh S., Mishra A. Electronic Properties of GaP Nanowires of Different Shapes. Journal of Nanoscience and Nanotechnology, 2011, 11 (12), P. 10464–10469.</mixed-citation><mixed-citation xml:lang="en">Srivastava P., Singh S., Mishra A. Electronic Properties of GaP Nanowires of Different Shapes. Journal of Nanoscience and Nanotechnology, 2011, 11 (12), P. 10464–10469.</mixed-citation></citation-alternatives></ref><ref id="cit32"><label>32</label><citation-alternatives><mixed-citation xml:lang="ru">Srivastava P., Singh S. Stability Analysis of AlN Nanowire. Journal of Computational &amp; Theoretical Nanoscience, 2011, 8 (9), P. 1764–1768.</mixed-citation><mixed-citation xml:lang="en">Srivastava P., Singh S. Stability Analysis of AlN Nanowire. Journal of Computational &amp; Theoretical Nanoscience, 2011, 8 (9), P. 1764–1768.</mixed-citation></citation-alternatives></ref><ref id="cit33"><label>33</label><citation-alternatives><mixed-citation xml:lang="ru">Singh S., Srivastava P. Optical properties of gallium phosphide (GaP) Nanowires. Applied Nanoscience, 2013, 3 (2), P. 89–94.</mixed-citation><mixed-citation xml:lang="en">Singh S., Srivastava P. Optical properties of gallium phosphide (GaP) Nanowires. Applied Nanoscience, 2013, 3 (2), P. 89–94.</mixed-citation></citation-alternatives></ref><ref id="cit34"><label>34</label><citation-alternatives><mixed-citation xml:lang="ru">Singh S., Srivastava P. Linear and Nonlinear optical properties of GaAs Nanowires. Applied Nanoscience, 2015, 5 (3), P. 273–279.</mixed-citation><mixed-citation xml:lang="en">Singh S., Srivastava P. Linear and Nonlinear optical properties of GaAs Nanowires. Applied Nanoscience, 2015, 5 (3), P. 273–279.</mixed-citation></citation-alternatives></ref><ref id="cit35"><label>35</label><citation-alternatives><mixed-citation xml:lang="ru">Singh S., Kaushik S.P., Supreet. Ab initio study of Electronic Properties of Cadmium Sulphide Nanowires. J. Comput. Theor. Nanosci., 2020, 17 (2/3), P. 546–551.</mixed-citation><mixed-citation xml:lang="en">Singh S., Kaushik S.P., Supreet. Ab initio study of Electronic Properties of Cadmium Sulphide Nanowires. J. Comput. Theor. Nanosci., 2020, 17 (2/3), P. 546–551.</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>
