Half-Metallic Ferromagnetism in Fe-doped Zn3P2 From First-Principles Calculations G. JAI GANESH and S. MATHI JAYA Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603 102, Tamil Nadu, India Author’s E-mail: jaiganesh@igcar.gov.in; smathi@igcar.gov.in Poster Number : G - 128 ABSTRACT CALCULATIONAL DETAILS Electronic Charge Density Distribution - 100 Plane The DFT as implemented in VASP along with PAW pseudo-potential is used for the calculations. Metal atoms 3d and 4s, and P atom 3s and 3p states were included. cutoff energy 350 eV and 14×14×11 k-point mesh is used. The optimization of the undoped and doped structures were carried out. For the doping studies a Fe atom is substituted for Zn in the unit cell with 40 atoms. Spin-polarized calculations are performed using the spin interpolation scheme proposed by Vosko et al (6). Ferromagnetic stability is calculated from the total energy difference (ΔE) of the unit cell between FM and NM configurations. Using the first-principles calculations based on the density functional theory, we have studied the magnetism and electronic structure of Fe-doped Zn3P2. Our results show that the half-metallic ground state and ferromagnetic stability for small Fe concentrations. The structural stability of the doped material has been studied. A large value of the magnetic moment is obtained from our calculations and it suggests that it may be a useful material in semiconductor spintronics. Zn3P2 Zn2.875Fe0.125P2 INTRODUCTION Diluted Magnetic Semiconductors (DMS’s) are important materials in the field of spintronics. They exhibit promising applications in the areas of magneto- transport, optical, electronic and photo-voltaic devices. During the recent past years several transition metal doped III-V and II-VI wide band gap semiconductors have been synthesized and studied extensively using both experimental and theoretical techniques [1]. Examples: Cr doped GaN, AlN and ZnTe Transition metals doped TiO2, In2O3, Mn-doped GaN and ZnO Mn-doped (A = Cd, Zn; B = Si, Ge; C = P, As) chalcopyrite’s However, the II-V compound semiconductors are not well studied !!! RESULTS AND DISCUSSION Electronic Band Structure of Pure Zn3P2 Zn2.875Fe0.125P2 II-V COMPOUND SEMICONDUCTORS Stimulated XRD II-V compounds have unusual transport and photo-voltaic properties. Compared to other semiconductors, these compounds are studied less because of its complex crystal structures and large number of atoms. Zn3P2 is an earth abundant, low cost compound, polar, mixed ionic-covalent bond, p-type semiconducting material, easy to fabricate them as a thin-film with great potential as a photo-voltaic material. There exists many works devoted to the preparation and investigation of Zn3P2 based thin-film photo-voltaic devices for solar energy application [2-4]. However, their electronic and magnetic properties are not explored !!! Our Goal: To investigate the electronic structure and half-metallic ferromagnetic properties of Fe-doped Zn3P2 . Calculated parameters for pure and Fe doped Zn3P2 Parameters Zn3P2 Zn2.875Fe0.125P2 Present Exp.2,4,5 Lattice Parameters (Å) a 8.101 8.089 8.091 c 11.519 11.407 11.441 Formation Energy (eV) -1.306 -1.530 -1.271 Band gap (eV) 0.450 1.490 - ΔE (eV) -0.369 CONCLUSIONS In this work, we have studied the ferromagnetism of Zn3P2 induced by Fe doping using DFT calculations. We found that the Fe atom doping can induce simultaneously magnetic and semiconducting properties and half-metallic ferromagnetism in Zn3P2. Fe-doped Zn3P2 is more stable in the ferromagnetic phase with the magnetic moment of Fe is 3.047 μB. Density of States CRYSTALLINE STRUCTURE Acknowledgments Semiconducting nature One of the authors (G. Jaiganesh) wishes to thank the Council of Scientific and Industrial Research, New Delhi, India for the award of Research Associateship (Grant No.: 9/532(0026)/2013 EMR-1). References 1. Weimin and Irina Buyanova, “Computational Materials Design in Semiconductor Nano-spintronics” in Handbook of Spintronic Semiconductors, Singapore: Pan Stanford Publishing, 2010, pp.1-80. 2. Wan-Jian Yin and Yanfa Yan, J. Appl. Phys. 113, 013708 (1-5), (2013). 3. P. J. Lin-Chung, Phys. Stat. Sol. (b) 47, 33-39, (1971). 4. K. Sieranski, J. Szatkowski, and J. Misiewicz, Phys. Rev. B 50, No. 11, 7331-7337, (1994). J.L.C. Daams, P. Villars and J. H. N. van Vucht, Atlas of Crystal Structure Types for Intermetallic Phases, Materials Park, OH: ASM International, 1991, pp.3908. 6. https://www.vasp.at/ Primitive Tetragonal Lattice - P42/nmc (No.: 137) - 40 atoms (24 Zn and 16 P) unit cell. There exist three different type of cation atom Zn (1), Zn (2), Zn (3) and they occupy 8g sites of the space group P42/nmc whereas the anion P(1), P(2), P(3) atoms occupy the 4c, 4d and 8f sites respectively. Ferromagnetism & Half-metal