Ferromagnetism in MnX2 (X = S, Se) monolayers.

Using density functional theory combined with Monte Carlo (MC) simulations, we show that the two dimensional (2D) MnS2 and MnSe2 sheets are ideal magnetic semiconductors with long-range magnetic ordering and high magnetic moments (3 μB per unit cell), where all the Mn atoms are ferromagnetically coupled, and the Curie temperatures (TC) estimated for MnS2 and MnSe2 by the MC simulations are 225 and 250 K, respectively, which can be further increased to 330 K and 375 K by applying 5% biaxial tensile strains.

[1]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[2]  H. Monkhorst,et al.  SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .

[3]  A. Radenović,et al.  Single-layer MoS2 transistors. , 2011, Nature nanotechnology.

[4]  Anubhav Jain,et al.  Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing , 2011 .

[5]  J. Coleman,et al.  Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials , 2011, Science.

[6]  Doron Naveh,et al.  Mn-doped monolayer MoS$_2$: An atomically thin dilute magnetic semiconductor , 2013 .

[7]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[8]  Gerbrand Ceder,et al.  Oxidation energies of transition metal oxides within the GGA+U framework , 2006 .

[9]  G. Scuseria,et al.  Hybrid functionals based on a screened Coulomb potential , 2003 .

[10]  Aaas News,et al.  Book Reviews , 1893, Buffalo Medical and Surgical Journal.

[11]  K. Müllen,et al.  Transparent, conductive graphene electrodes for dye-sensitized solar cells. , 2008, Nano letters.

[12]  Yingtao Zhu,et al.  Evidence of the existence of magnetism in pristine VX₂ monolayers (X = S, Se) and their strain-induced tunable magnetic properties. , 2012, ACS nano.

[13]  Qing Hua Wang,et al.  Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. , 2012, Nature nanotechnology.

[14]  Can Ataca,et al.  Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure , 2012 .

[15]  Andrew G. Glen,et al.  APPL , 2001 .

[16]  H. Dai,et al.  N-Doping of Graphene Through Electrothermal Reactions with Ammonia , 2009, Science.

[17]  Gustavo E. Scuseria,et al.  Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] , 2006 .

[18]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[19]  C. Ling,et al.  Capture Lithium in αMnO2: Insights from First Principles , 2012 .

[20]  Keliang He,et al.  Control of valley polarization in monolayer MoS2 by optical helicity. , 2012, Nature nanotechnology.

[21]  Anubhav Jain,et al.  Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials , 2011 .

[22]  G. Henkelman,et al.  A fast and robust algorithm for Bader decomposition of charge density , 2006 .

[23]  W. Marsden.  I and J , 2012 .

[24]  Xin Sun,et al.  Tensile strain switched ferromagnetism in layered NbS2 and NbSe2. , 2012, ACS nano.

[25]  Qiang Sun,et al.  Magnetism of phthalocyanine-based organometallic single porous sheet. , 2011, Journal of the American Chemical Society.

[26]  Hua Zhang,et al.  The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. , 2013, Nature chemistry.

[27]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[28]  Hisato Yamaguchi,et al.  Photoluminescence from chemically exfoliated MoS2. , 2011, Nano letters.

[29]  J. Wilson,et al.  The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties , 1969 .

[30]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[31]  Georg Kresse,et al.  Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations , 2007 .

[32]  Kenji Watanabe,et al.  Structure of chemically derived mono- and few-atomic-layer boron nitride sheets , 2008 .

[33]  Y. Kawazoe,et al.  The Intrinsic Ferromagnetism in a MnO2 Monolayer. , 2013, The journal of physical chemistry letters.

[34]  Patrick Vogt,et al.  Silicene: compelling experimental evidence for graphenelike two-dimensional silicon. , 2012, Physical review letters.

[35]  C. Humphreys,et al.  Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study , 1998 .

[36]  Anubhav Jain,et al.  A high-throughput infrastructure for density functional theory calculations , 2011 .

[37]  Changgu Lee,et al.  Frictional Characteristics of Atomically Thin Sheets , 2010, Science.

[38]  M. I. Katsnelson,et al.  Chaotic Dirac Billiard in Graphene Quantum Dots , 2007, Science.

[39]  Andre K. Geim,et al.  Electric Field Effect in Atomically Thin Carbon Films , 2004, Science.