Structural, electronic, and magnetic properties of 3d transition metal doped GaN nanosheet: A first‐principles study. Issue 13 (7th March 2016)

• Record Type: Journal Article
• Authors: Chen, Guo‐Xiang; Wang, Dou‐Dou; Wen, Jun‐Qing; Yang, A‐Ping; Zhang, Jian‐Min
• Is Part Of: International journal of quantum chemistry. Volume 116:Issue 13(2016)
• Page Start: 1000
• Page End: 1005
• Publication Date: 2016-03-07
• Subjects: transition‐metal (TM) atoms -- doping -- GaN nanosheet -- first‐principles; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25118
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract : We have performed the first‐principles calculations on the structural, electronic, and magnetic properties of 3d transition‐metal™ (Cr, Mn, Fe, Co, and Ni) atoms doped 2D GaN nanosheet. The results show that 3d TM atom substituting one Ga leads to a structural reconstruction around the 3d TM impurity compared to the pristine GaN nanosheet. The doping of TM atom can induce magnetic moments, which are mainly located on the 3d TM atom and its nearest‐neighbor N atoms. It is found that Mn‐ and Ni‐doped GaN nanosheet with 100% spin polarization characters seem to be good candidates for spintronic applications. When two Ga atoms are substituted by two TM dopants, the ferromagnetic (FM) ordering becomes energetically more favorable for Cr‐, Mn‐, and Ni‐doped GaN nanosheet with different distances of two TM atoms. On the contrary, the antiferromagnetic (AFM) ordering is energetically more favorable for Fe‐doped GaN nanosheet. In addition, our GGA + U calculations show the similar results with GGA calculations. © 2016 Wiley Periodicals, Inc. Abstract : Although 2D gallium nitride (GaN) nanosheets are non‐magnetic, their doping with 3d transition metal atoms (Cr, Mn, Fe, Co, and Ni) can induce magnetization. The magnetic properties of 2D GaN‐based diluted magnetic semiconductors mainly originate from the 3d electrons of the transition atoms. Theoretical calculations suggest that the 3d metal‐doped GaN nanosheet maybe be used successfully as spintronic and magnetic data storage materials.