Duy Khanh Nguyen , J. Guerrero-Sanchez , D.M. Hoat
{"title":"Searching for new two-dimensional spintronic materials: Doping-induced magnetism in graphene-like SrS monolayer","authors":"Duy Khanh Nguyen , J. Guerrero-Sanchez , D.M. Hoat","doi":"10.1016/j.physe.2024.116003","DOIUrl":null,"url":null,"abstract":"<div><p>In this work, doping approach is explored to induce feature-rich electronic and magnetic properties in graphene-like SrS monolayer and make it prospective spintronic two-dimensional (2D) candidate. For such goal, <span><math><mrow><mn>3</mn><mi>d</mi></mrow></math></span> transition metals (V, Cr, Mn, and Fe) and halogens (F, Cl, Br, and I) are selected as dopants at Sr and S sublattice, respectively. Pristine SrS single layer shows good dynamical and thermal stability. Its indirect-gap semiconductor nature is also asserted with energy gap of 2.87/3.81 eV obtained by PBE/HSE06 functional, generated by the separation in energy between S-<span><math><mrow><mn>3</mn><mi>p</mi></mrow></math></span> and Sr-<span><math><mrow><mn>4</mn><mi>d</mi></mrow></math></span> orbitals. The magnetic semiconducting with total magnetic moment of 2.00 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> is obtained by creating a single Sr vacancy, meanwhile S single vacancy preserves the non-magnetic nature. The monolayer is significantly magnetized by doping with transition metals, where large total magnetic moments of 3.00, 4.00, and 5.00 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> are obtained for the V-, Cr/Fe-, and Mn-doped SrS monolayer, respectively. In these cases, impurities play a key role on producing magnetic properties and generating the magnetic semiconductor nature. This feature-rich nature is also induced by doping with F atom, where a total magnetic moment of 1.00 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> is obtained that is originated mainly from Sr atoms closest to the doping site. Besides, Cl doping leads to the emergence of the half-metallicity. Importantly, the magnetization becomes significantly weaker according to increase the atomic number of halogen dopants, such that the non-magnetic nature is preserved by doping with I atom. This feature is attributed to the increase of the electronic hybridization. Results presented herein introduce the doped SrS monolayer as promising 2D spintronic materials, exhibiting novel properties that are not found in the pristine counterpart.</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica E-low-dimensional Systems & Nanostructures","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1386947724001073","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"NANOSCIENCE & NANOTECHNOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
In this work, doping approach is explored to induce feature-rich electronic and magnetic properties in graphene-like SrS monolayer and make it prospective spintronic two-dimensional (2D) candidate. For such goal, transition metals (V, Cr, Mn, and Fe) and halogens (F, Cl, Br, and I) are selected as dopants at Sr and S sublattice, respectively. Pristine SrS single layer shows good dynamical and thermal stability. Its indirect-gap semiconductor nature is also asserted with energy gap of 2.87/3.81 eV obtained by PBE/HSE06 functional, generated by the separation in energy between S- and Sr- orbitals. The magnetic semiconducting with total magnetic moment of 2.00 is obtained by creating a single Sr vacancy, meanwhile S single vacancy preserves the non-magnetic nature. The monolayer is significantly magnetized by doping with transition metals, where large total magnetic moments of 3.00, 4.00, and 5.00 are obtained for the V-, Cr/Fe-, and Mn-doped SrS monolayer, respectively. In these cases, impurities play a key role on producing magnetic properties and generating the magnetic semiconductor nature. This feature-rich nature is also induced by doping with F atom, where a total magnetic moment of 1.00 is obtained that is originated mainly from Sr atoms closest to the doping site. Besides, Cl doping leads to the emergence of the half-metallicity. Importantly, the magnetization becomes significantly weaker according to increase the atomic number of halogen dopants, such that the non-magnetic nature is preserved by doping with I atom. This feature is attributed to the increase of the electronic hybridization. Results presented herein introduce the doped SrS monolayer as promising 2D spintronic materials, exhibiting novel properties that are not found in the pristine counterpart.
期刊介绍:
Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals.
Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena.
Keywords:
• topological insulators/superconductors, majorana fermions, Wyel semimetals;
• quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems;
• layered superconductivity, low dimensional systems with superconducting proximity effect;
• 2D materials such as transition metal dichalcogenides;
• oxide heterostructures including ZnO, SrTiO3 etc;
• carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.)
• quantum wells and superlattices;
• quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect;
• optical- and phonons-related phenomena;
• magnetic-semiconductor structures;
• charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling;
• ultra-fast nonlinear optical phenomena;
• novel devices and applications (such as high performance sensor, solar cell, etc);
• novel growth and fabrication techniques for nanostructures