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Coexistence of Ferromagnetism and Ferroelectricity in Cu-Intercalated Bilayer CrI3
ACS Omega ( IF 3.7 ) Pub Date : 2024-03-01 , DOI: 10.1021/acsomega.3c08360 Zhonghua Qian 1 , Yanbiao Wang 2 , Jinlian Lu 3 , Ziyu Wang 1 , Xue Rui 1 , Tianying Zhu 1 , Baopei Hua 1 , Guanjie Gu 1 , Qiyuan Peng 1 , Nini Guo 4
ACS Omega ( IF 3.7 ) Pub Date : 2024-03-01 , DOI: 10.1021/acsomega.3c08360 Zhonghua Qian 1 , Yanbiao Wang 2 , Jinlian Lu 3 , Ziyu Wang 1 , Xue Rui 1 , Tianying Zhu 1 , Baopei Hua 1 , Guanjie Gu 1 , Qiyuan Peng 1 , Nini Guo 4
Affiliation
Design of two-dimensional (2D) multiferroic materials with two or more ferroic orders in one structure is highly desired in view of the development of next-generation electronic devices. Unfortunately, experimental or theoretical discovery of 2D intrinsic multiferroic materials is rare. Using first-principles calculation methods, we report the realization of multiferroics that couple ferromagnetism and ferroelectricity by intercalating Cu atoms in bilayer CrI3, Cux@bi-CrI3 (x = 0.03, 0.06, and 0.25). Our results show that the intercalation of Cu atoms leads to the inversion symmetry breaking of bilayer CrI3 and produces intercalation density-dependent out-of-plane electric polarization, around 18.84–90.31 pC·cm–2. Moreover, the switch barriers of Cux@bi-CrI3 in both polarization states are small, ranging from 0.31 to 0.69 eV. Furthermore, the magnetoelectric coupling properties of Cux@bi-CrI3 can be modulated via varying the metal ion intercalation density, and half-metal to semiconductor transition can be occurred by decreasing the intercalation density of metal ions. Our work paves a practical path for 2D magnetoelectron coupling devices.
中文翻译:
Cu 插层双层 CrI3 中铁磁性和铁电性的共存
鉴于下一代电子器件的发展,非常需要设计在一个结构中具有两个或多个铁序的二维(2D)多铁性材料。不幸的是,二维本征多铁材料的实验或理论发现很少。使用第一原理计算方法,我们报告了通过在双层 CrI 3 、 Cu x @bi-CrI 3 ( x = 0.03、0.06 和 0.25) 中插入 Cu 原子来实现耦合铁磁性和铁电性的多铁性。我们的结果表明,Cu原子的嵌入导致双层CrI 3的反演对称性破缺,并产生嵌入密度相关的面外电极化,大约为18.84–90.31 pC·cm –2 。此外,Cu x @bi-CrI 3在两种偏振态下的转换势垒都很小,范围为0.31至0.69 eV。此外,Cu x @bi-CrI 3的磁电耦合特性可以通过改变金属离子嵌入密度来调节,并且可以通过降低金属离子嵌入密度来发生半金属到半导体的转变。我们的工作为二维磁电子耦合装置铺平了一条实用道路。
更新日期:2024-03-01
中文翻译:
Cu 插层双层 CrI3 中铁磁性和铁电性的共存
鉴于下一代电子器件的发展,非常需要设计在一个结构中具有两个或多个铁序的二维(2D)多铁性材料。不幸的是,二维本征多铁材料的实验或理论发现很少。使用第一原理计算方法,我们报告了通过在双层 CrI 3 、 Cu x @bi-CrI 3 ( x = 0.03、0.06 和 0.25) 中插入 Cu 原子来实现耦合铁磁性和铁电性的多铁性。我们的结果表明,Cu原子的嵌入导致双层CrI 3的反演对称性破缺,并产生嵌入密度相关的面外电极化,大约为18.84–90.31 pC·cm –2 。此外,Cu x @bi-CrI 3在两种偏振态下的转换势垒都很小,范围为0.31至0.69 eV。此外,Cu x @bi-CrI 3的磁电耦合特性可以通过改变金属离子嵌入密度来调节,并且可以通过降低金属离子嵌入密度来发生半金属到半导体的转变。我们的工作为二维磁电子耦合装置铺平了一条实用道路。