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.

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First-principles calculations based on density functional theory (DFT-D2 method) are adopted to systematically investigate the structure stability and sensing properties of NO and NO 2 adsorbed on single nonmetals (B, C, and Si) and double nonmetals (1B1C, 1C1Si, and 1B1Si) doped blue phosphorene. The results show the chemisorption of the gas molecules absorbed on single nonmetal doped blue phosphorene with large adsorption energy, charge transfer, and small adsorption distance. Similarly, for gas molecules absorbed on double nonmetal doped blue phosphorene, while NO interaction with 1C1Si co-doped blue phosphorene is weak.There is a strong hybridization between gas molecules and doped substrates due to the enhancing interaction, resulting in an increasing adsorption ability for gas molecules. We find that the conductivity and work function change caused by nonmetal doping is the main reason for improving the sensitivity of gas molecules, which shows more possibilities for practical gas sensor applications. Therefore, nonmetal doped blue phosphorene provides a new direction for detecting NO and NO 2 in the gas sensing field.