title: Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study.
abstract: We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund's rule. The TM-doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities show dilute magnetic semiconductor (DMS) properties while those with Sc and Co impurities show nonmagnetic properties. On the other hand, the TM-doped blue phosphorenes with V, Cr, Mn, and Fe impurities show DMS properties, with Ni impurity showing half-metal properties, whereas Sc- and Co-doped systems show nonmagnetic properties. We identify two different regimes depending on the occupation of the hybridized electronic states of TM and phosphorous atoms: (i) bonding states are completely empty or filled for Sc- and Co-doped black and blue phosphorenes, leading to nonmagnetic; (ii) non-bonding d states are partially occupied for Ti-, V-, Cr-, Mn-, Fe- and Ni-doped black and blue phosphorenes, giving rise to large and localized spin moments. These results provide a new route for the potential applications of dilute magnetic semiconductor and half-metal in spintronic devices by employing black and blue phosphorenes. PACS numbers: 73.22.-f, 75.50.Pp, 75.75. + a.
authors: International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China. yuweiyang@hpu.edu.cn.|School of Physics and Chemistry, Henan Polytechnic University, Jiaozuo, 454000, China. yuweiyang@hpu.edu.cn.
authors: Weiyang
authors: W
authors: Yu
authors: International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China.
authors: Zhili
authors: Z
authors: Zhu
authors: International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China.
authors: Chun-Yao
authors: CY
authors: Niu
authors: International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China.
authors: Chong
authors: C
authors: Li
authors: International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China. chojh@hanyang.ac.kr.|Department of Physics and Research Institute for Natural Sciences, Hanyang University, 17 Haengdang-Dong, Seongdong-Ku, 133-791, Seoul, Korea. chojh@hanyang.ac.kr.
authors: Jun-Hyung
authors: JH
authors: Cho
authors: International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China. jiayu@zzu.edu.cn.
authors: Yu
authors: Y
authors: Jia
keywords: Dilute magnetic semiconductor; Half-metal; Phosphorene; Transition metal doping