{"title":"First-principles study on 2D ferromagnetic semiconductor in Janus single-layer CrXY (X = P, As; Y = Cl, Br, I)","authors":"Xiaoli Jin, Wenhui Wan, Busheng Wang, Yong Liu","doi":"10.1016/j.physe.2025.116230","DOIUrl":null,"url":null,"abstract":"<div><div>Two-dimensional materials possessing both magnetic and semiconducting properties are desirable for spintronic applications. Inspired by the synthesis of Janus MoSSe, we predicted that Janus single-layer CrXY (X <span><math><mo>=</mo></math></span> P, As; Y <span><math><mo>=</mo></math></span> Cl, Br, I) is an intrinsic ferromagnetic semiconductor with an indirect band gap using first-principles calculations. CrPCl and CrPBr exhibit an easy magnetization plane while other single layers have an easy axis, due to the opposite contribution from the Cr ion and nonmetallic atoms. The magnetic anisotropic energy (MAE) of single-layer CrXY is <span><math><mrow><mn>61</mn><mo>−</mo><mn>673</mn></mrow></math></span> <span><math><mrow><mi>μ</mi><mi>eV</mi></mrow></math></span>. Single-layer CrXY has a high critical temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span>) of <span><math><mrow><mn>743</mn><mo>−</mo><mn>1166</mn></mrow></math></span> K for the Berezinskii–Kosterlitz–Thouless transition or the paramagnetic-to-ferromagnetic phase transition. Biaxial strains affect the band gap, MAE, and <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> of single-layer CrXY. Tensile strains raise the <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> by weakening the anti-ferromagnetic direct exchange interaction, while compressive strains reduce the band gap and enhance the MAE. The high <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> and controllable magnetic properties make Janus single-layer CrXY (X <span><math><mo>=</mo></math></span> P, As; Y <span><math><mo>=</mo></math></span> Cl, Br, I) hold promise for spintronic applications.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"170 ","pages":"Article 116230"},"PeriodicalIF":2.9000,"publicationDate":"2025-03-12","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/S1386947725000554","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
Two-dimensional materials possessing both magnetic and semiconducting properties are desirable for spintronic applications. Inspired by the synthesis of Janus MoSSe, we predicted that Janus single-layer CrXY (X P, As; Y Cl, Br, I) is an intrinsic ferromagnetic semiconductor with an indirect band gap using first-principles calculations. CrPCl and CrPBr exhibit an easy magnetization plane while other single layers have an easy axis, due to the opposite contribution from the Cr ion and nonmetallic atoms. The magnetic anisotropic energy (MAE) of single-layer CrXY is . Single-layer CrXY has a high critical temperature () of K for the Berezinskii–Kosterlitz–Thouless transition or the paramagnetic-to-ferromagnetic phase transition. Biaxial strains affect the band gap, MAE, and of single-layer CrXY. Tensile strains raise the by weakening the anti-ferromagnetic direct exchange interaction, while compressive strains reduce the band gap and enhance the MAE. The high and controllable magnetic properties make Janus single-layer CrXY (X P, As; Y Cl, Br, I) hold promise for spintronic applications.
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
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