Enhancing the Curie temperature of two-dimensional monolayer CrI3 by introducing I-vacancies and interstitial H-atoms. Issue 38 (28th September 2021)

• Record Type: Journal Article
• Authors: Su, Wenxia; Zhang, Zhengming; Cao, Qingqi; Wang, Dunhui; Lu, Haiming; Mi, Wenbo; Du, Youwei
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 38(2021)
• Page Start: 22103
• Page End: 22109
• Publication Date: 2021-09-28
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp03707b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Enhancing the Curie temperature of monolayer CrI3 by introducing I-vacancies and interstitial H-atoms. Abstract : The discovery of two-dimensional monolayer CrI3 provides a promising possibility for developing spintronic devices. However, the low Curie temperature is an obstacle for practical applications. Here, based on the consideration of the superexchange interaction of ferromagnetic coupling, we investigate the effect of introducing I-vacancies and interstitial H-atoms on the Curie temperature of monolayer CrI3 by using first-principles calculations and Monte Carlo simulations. Our theoretical conclusions show that the Curie temperature of Cr8 I23 (CrI2.875 ), Cr8 I22 (CrI2.75 ) and Cr8 I24 H (CrI3 H0.125 ) significantly increases to 97.0, 82.5 and 112.4 K, respectively. Moreover, the magnetic moment of the Cr atom increases from 3.10 to 3.45 and 3.46 μ B in monolayers Cr8 I23 and Cr8 I22, respectively. We provide more alternative approaches to effectively enhance the Curie temperature of monolayer CrI3, which will help both theoretical and experimental researchers to directly predict the change in Curie temperature of CrI3 and its analogs through structural information.