Structural, electronic and magnetic properties of 3d metal trioxide clusters-doped monolayer graphene: A first-principles study

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• 作者：Muhammad Rafique^a ; ^b ; Yong Shuai^a ; ^{shuaiyong1978@gmail.com} ; ^{shuaiyong@hit.edu.cn} ; He-Ping Tan^a ; Muhammad Hassan^a
• 关键词：First-principles ; Transition metal doping ; Graphene ; Dilute semiconductor
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：31 March 2017
• 年：2017
• 卷：399
• 期：Complete
• 页码：20-31
• 全文大小：6499 K
• 卷排序：399

文摘

First-principles calculations are performed for TMO3 cluster-doped and TM atoms adsorbed at three O atoms-doped graphene. Significant magnetic coupling behavior is observed between TM atoms and neighboring C and O atoms for both cases. The direction of charge transfer is always from monolayer graphene to TMO3 clusters incorporated into graphene. TiO3 and VO3 doped structures display dilute magnetic semiconductor behavior. Five different orbitals (dxy, dyz, dz2, dxz and dx2-y2) of 3d TM atoms give rise to magnetic moments for both cases.