Based on first-principles calculations, we systematically study the stacking energy and interlayer magnetic interaction of the heterobilayer composed of CrI_(3) and CrSe_(2) monolayers. It is found that the stacking o...Based on first-principles calculations, we systematically study the stacking energy and interlayer magnetic interaction of the heterobilayer composed of CrI_(3) and CrSe_(2) monolayers. It is found that the stacking order plays a crucial role in the interlayer magnetic coupling. Among all possible stacking structures, the AA-stacking is the most stable heterostructure, exhibiting interlayer antiferromagnetic interactions. Interestingly, the interlayer magnetic interaction can be effectively tuned by biaxial strain. A 4.3% compressive strain would result in a ferromagnetic interlayer interaction in all stacking orders. These results reveal the magnetic properties of CrI_(3)/CrSe_(2) heterostructure, which is expected to be applied to spintronic devices.展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos. 12074213, 11574108, 12104253, 12104034, 12022415, and 12374054)the Major Basic Program of Natural Science Foundation of Shandong Province (Grant No. ZR2021ZD01)the Project of Introduction and Cultivation for Young Innovative Talents in Colleges and Universities of Shandong Province。
文摘Based on first-principles calculations, we systematically study the stacking energy and interlayer magnetic interaction of the heterobilayer composed of CrI_(3) and CrSe_(2) monolayers. It is found that the stacking order plays a crucial role in the interlayer magnetic coupling. Among all possible stacking structures, the AA-stacking is the most stable heterostructure, exhibiting interlayer antiferromagnetic interactions. Interestingly, the interlayer magnetic interaction can be effectively tuned by biaxial strain. A 4.3% compressive strain would result in a ferromagnetic interlayer interaction in all stacking orders. These results reveal the magnetic properties of CrI_(3)/CrSe_(2) heterostructure, which is expected to be applied to spintronic devices.