{"title":"Effects of point defect and surface polarity on the magnetism of undoped ZnO","authors":"Hui Feng , Zihan Chen , Huahan Zhan , Junyong Kang , Yongliang Zhou","doi":"10.1016/j.ssc.2025.116064","DOIUrl":null,"url":null,"abstract":"<div><div>The effects of ZnO surfaces with different orientations and point defects on magnetism remains not fully understood, and it is experimentally difficult to control the growth orientation and point vacancies in ZnO. Therefore, to investigate the magnetism source of undoped ZnO, first-principles calculations were conducted on ZnO (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>0</mn></mrow></math></span>), (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>2</mn></mrow></math></span>), and (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>1</mn></mrow></math></span>) surfaces, both with and without defects, including oxygen or zinc vacancies (V<sub>O</sub> or V<sub>Zn</sub>). Results revealed that the nonpolar (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>0</mn></mrow></math></span>) surface exhibited ferromagnetism in the presence of V<sub>Zn</sub>, originating from the exchange interaction between unpaired O-2<em>p</em> electrons induced by V<sub>Zn</sub>. The polar surfaces (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>1</mn></mrow></math></span>) and (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>2</mn></mrow></math></span>) were ferromagnetic both without vacancies and with V<sub>Zn</sub>, the magnetism was caused by the spin polarization of unpaired electrons in the dangling bonds of surface atoms. The Zn-4<em>s</em> electrons originating from V<sub>O</sub> can pair with unpaired electrons in the dangling bonds, thereby reducing the magnetism of the polar surface. These findings contribute to a better understanding of the ferromagnetism induced by point defect and surface polarity in undoped ZnO, offering a theoretical foundation for its application in spintronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116064"},"PeriodicalIF":2.4000,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S003810982500239X","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
The effects of ZnO surfaces with different orientations and point defects on magnetism remains not fully understood, and it is experimentally difficult to control the growth orientation and point vacancies in ZnO. Therefore, to investigate the magnetism source of undoped ZnO, first-principles calculations were conducted on ZnO (), (), and () surfaces, both with and without defects, including oxygen or zinc vacancies (VO or VZn). Results revealed that the nonpolar () surface exhibited ferromagnetism in the presence of VZn, originating from the exchange interaction between unpaired O-2p electrons induced by VZn. The polar surfaces () and () were ferromagnetic both without vacancies and with VZn, the magnetism was caused by the spin polarization of unpaired electrons in the dangling bonds of surface atoms. The Zn-4s electrons originating from VO can pair with unpaired electrons in the dangling bonds, thereby reducing the magnetism of the polar surface. These findings contribute to a better understanding of the ferromagnetism induced by point defect and surface polarity in undoped ZnO, offering a theoretical foundation for its application in spintronic devices.
期刊介绍:
Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged.
A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions.
The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.