Qiuyue Ma, Yingmei Li, Yanfeng Ge, Guochun Yang, Yong Liu
{"title":"Janus半导体Cr2AsP单层有趣铁磁性的预测","authors":"Qiuyue Ma, Yingmei Li, Yanfeng Ge, Guochun Yang, Yong Liu","doi":"10.1002/andp.202300163","DOIUrl":null,"url":null,"abstract":"<p>2D half-metallic materials that have sparked intense interest in advanced spintronic applications are essential to the developing next-generation nanospintronic devices. This study has adopted a first-principles calculation method to predict the magnetic properties of intrinsic, Se-doped, and biaxial strain tuning Cr<sub>2</sub>AsP monolayer. The Janus Cr<sub>2</sub>AsP monolayer is proven to be an intrinsic ferromagnetic (FM) semiconductor with an exchange splitting bandgap of 0.15 eV at the PBE+U level. Concentration-dependent Se doping, such as Cr<sub>2</sub>As<math>\n <semantics>\n <msub>\n <mrow></mrow>\n <mrow>\n <mn>1</mn>\n <mo>−</mo>\n <mi>x</mi>\n </mrow>\n </msub>\n <annotation>$_{1-x}$</annotation>\n </semantics></math>Se<sub><i>x</i></sub>P (x = 0.25, 0.50, 0.75), can regulate Cr<sub>2</sub>AsP from FM semiconductor to FM half-metallicity. Specifically, the spin-up channel crosses the Fermi level, while the spin-down channel has a bandgap. More interestingly, the wide half-metallic bandgaps and spin bandgaps make them have important implications for the preparation of spintronic devices. At last, it also explore the effect of biaxial strain from -14% to 10% on the magnetism of the Cr<sub>2</sub>AsP monolayer. There appears a transition from FM to antiferromagnetic (AFM) at a compressive strain of -10.7%, originating from the competition between the indirect FM superexchange interaction and the direct AFM interaction between the nearest neighboring Cr atoms. Additionally, when the compressive strain is -2% or the tensile strain is 6%, the semiconducting Cr<sub>2</sub>AsP becomes a half-metallic material. These charming properties render the Janus Cr<sub>2</sub>AsP monolayer with great potential for applications in spintronic devices.</p>","PeriodicalId":7896,"journal":{"name":"Annalen der Physik","volume":"535 10","pages":""},"PeriodicalIF":2.2000,"publicationDate":"2023-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Prediction of Interesting Ferromagnetism in Janus Semiconducting Cr2AsP Monolayer\",\"authors\":\"Qiuyue Ma, Yingmei Li, Yanfeng Ge, Guochun Yang, Yong Liu\",\"doi\":\"10.1002/andp.202300163\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>2D half-metallic materials that have sparked intense interest in advanced spintronic applications are essential to the developing next-generation nanospintronic devices. This study has adopted a first-principles calculation method to predict the magnetic properties of intrinsic, Se-doped, and biaxial strain tuning Cr<sub>2</sub>AsP monolayer. The Janus Cr<sub>2</sub>AsP monolayer is proven to be an intrinsic ferromagnetic (FM) semiconductor with an exchange splitting bandgap of 0.15 eV at the PBE+U level. Concentration-dependent Se doping, such as Cr<sub>2</sub>As<math>\\n <semantics>\\n <msub>\\n <mrow></mrow>\\n <mrow>\\n <mn>1</mn>\\n <mo>−</mo>\\n <mi>x</mi>\\n </mrow>\\n </msub>\\n <annotation>$_{1-x}$</annotation>\\n </semantics></math>Se<sub><i>x</i></sub>P (x = 0.25, 0.50, 0.75), can regulate Cr<sub>2</sub>AsP from FM semiconductor to FM half-metallicity. Specifically, the spin-up channel crosses the Fermi level, while the spin-down channel has a bandgap. More interestingly, the wide half-metallic bandgaps and spin bandgaps make them have important implications for the preparation of spintronic devices. At last, it also explore the effect of biaxial strain from -14% to 10% on the magnetism of the Cr<sub>2</sub>AsP monolayer. There appears a transition from FM to antiferromagnetic (AFM) at a compressive strain of -10.7%, originating from the competition between the indirect FM superexchange interaction and the direct AFM interaction between the nearest neighboring Cr atoms. Additionally, when the compressive strain is -2% or the tensile strain is 6%, the semiconducting Cr<sub>2</sub>AsP becomes a half-metallic material. These charming properties render the Janus Cr<sub>2</sub>AsP monolayer with great potential for applications in spintronic devices.</p>\",\"PeriodicalId\":7896,\"journal\":{\"name\":\"Annalen der Physik\",\"volume\":\"535 10\",\"pages\":\"\"},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2023-09-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Annalen der Physik\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/andp.202300163\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Annalen der Physik","FirstCategoryId":"101","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/andp.202300163","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Prediction of Interesting Ferromagnetism in Janus Semiconducting Cr2AsP Monolayer
2D half-metallic materials that have sparked intense interest in advanced spintronic applications are essential to the developing next-generation nanospintronic devices. This study has adopted a first-principles calculation method to predict the magnetic properties of intrinsic, Se-doped, and biaxial strain tuning Cr2AsP monolayer. The Janus Cr2AsP monolayer is proven to be an intrinsic ferromagnetic (FM) semiconductor with an exchange splitting bandgap of 0.15 eV at the PBE+U level. Concentration-dependent Se doping, such as Cr2AsSexP (x = 0.25, 0.50, 0.75), can regulate Cr2AsP from FM semiconductor to FM half-metallicity. Specifically, the spin-up channel crosses the Fermi level, while the spin-down channel has a bandgap. More interestingly, the wide half-metallic bandgaps and spin bandgaps make them have important implications for the preparation of spintronic devices. At last, it also explore the effect of biaxial strain from -14% to 10% on the magnetism of the Cr2AsP monolayer. There appears a transition from FM to antiferromagnetic (AFM) at a compressive strain of -10.7%, originating from the competition between the indirect FM superexchange interaction and the direct AFM interaction between the nearest neighboring Cr atoms. Additionally, when the compressive strain is -2% or the tensile strain is 6%, the semiconducting Cr2AsP becomes a half-metallic material. These charming properties render the Janus Cr2AsP monolayer with great potential for applications in spintronic devices.
期刊介绍:
Annalen der Physik (AdP) is one of the world''s most renowned physics journals with an over 225 years'' tradition of excellence. Based on the fame of seminal papers by Einstein, Planck and many others, the journal is now tuned towards today''s most exciting findings including the annual Nobel Lectures. AdP comprises all areas of physics, with particular emphasis on important, significant and highly relevant results. Topics range from fundamental research to forefront applications including dynamic and interdisciplinary fields. The journal covers theory, simulation and experiment, e.g., but not exclusively, in condensed matter, quantum physics, photonics, materials physics, high energy, gravitation and astrophysics. It welcomes Rapid Research Letters, Original Papers, Review and Feature Articles.