Reactive Bond-Order Potential for Si-, C-, and H-Containing Materials

A new bond-order potential for modeling systems containing silicon, carbon, and hydrogen, such as organosilicon molecules (CxSiyHz), solid silicon, solid carbon, and alloys of silicon and carbon, is presented. This reactive potential utilizes the formalism of the second-generation reactive empirical bond-order potential (REBO) [Brenner et al. J. Phys.: Condens. Matter 2002, 14, 783] for hydrocarbons and the REBO parameters for silicon [Schall, Gao, Harrison. Phys. Rev. B 2008, 77, 115209]. Modifications to the hydrocarbon REBO potential were made to improve the description of three-atom type systems. The widespread use of Brenner’s REBO potential, its ability to model a wide range of hydrocarbon materials, and the existence of parameters for several atom types are some of the motivating factors for obtaining this Si–C–H (2B-SiCH) parametrization. The usefulness and flexibility of this potential is demonstrated by examining the properties of organosilicon molecules, the bulk, surface, and defect properties...

[1]  Phillip V. Smith,et al.  Extension of the Brenner empirical interatomic potential to CSiH systems , 1996 .

[2]  Keith Beardmore,et al.  Empirical potentials for C-Si-H systems with application to C60 interactions with Si crystal surfaces , 1996 .

[3]  Vanderbilt.  Absence of large compressive stress on Si(111). , 1987, Physical review letters.

[4]  Takahiro Matsumoto,et al.  Blue‐green luminescence from porous silicon carbide , 1994 .

[5]  Lothar Frey,et al.  Amorphous silicon carbide thin films (a-SiC:H) deposited by plasma-enhanced chemical vapor deposition as protective coatings for harsh environment applications , 2011 .

[6]  S. Stuart,et al.  A reactive potential for hydrocarbons with intermolecular interactions , 2000 .

[7]  P. Erhart,et al.  Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide , 2005 .

[8]  E. Kaxiras,et al.  Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model , 2000 .

[9]  Batra.  Atomic structure of the Si(001)-(2 x 1) surface. , 1990, Physical review. B, Condensed matter.

[10]  Haydn N. G. Wadley,et al.  Bond-order potential for silicon , 2007 .

[11]  Harry A. Atwater,et al.  Empirical interatomic potential for Si-H interactions. , 1995, Physical review. B, Condensed matter.

[12]  Brenner.  Relationship between the embedded-atom method and Tersoff potentials. , 1989, Physical review letters.

[13]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[14]  G. A. Petersson,et al.  A complete basis set model chemistry. VI. Use of density functional geometries and frequencies , 1999 .

[15]  Eric J. Bylaska,et al.  Ab Initio and Empirical Potential Studies of Defect Properties in 3C-SiC , 2001 .

[16]  H. Zhou,et al.  Structural, mechanical and tribological characterizations of a-C : H : Si films prepared by a hybrid PECVD and sputtering technique , 2009 .

[17]  Weber,et al.  Computer simulation of local order in condensed phases of silicon. , 1985, Physical review. B, Condensed matter.

[18]  I. J. Vayrynen,et al.  Growth Mechanism and Chemical Structure of Amorphous Hydrogenated Silicon Carbide (a‐SiC:H) Films Formed by Remote Hydrogen Microwave Plasma CVD From a Triethylsilane Precursor: Part 1 , 2009 .

[19]  Iwona Blaszczyk-Lezak,et al.  Reactivity of organosilicon precursors in remote hydrogen microwave plasma chemical vapor deposition of silicon carbide and silicon carbonitride thin‐film coatings , 2010 .

[20]  W. J. Choyke,et al.  Aggregation of carbon interstitials in silicon carbide: A theoretical study , 2003 .

[21]  P. Smith,et al.  Improved empirical interatomic potential for C—Si—H systems , 1999 .

[22]  Northrup.  Origin of surface states on Si(111)(7 x 7). , 1986, Physical review letters.

[23]  Shin-Shem Pei,et al.  Wafer-scale synthesis of graphene by chemical vapor deposition and its application in hydrogen sensing , 2010 .

[24]  Northrup.  Structure of Si(100)H: Dependence on the H chemical potential. , 1991, Physical review. B, Condensed matter.

[25]  W. Windl,et al.  Ab initio calculation of structural and lattice-dynamical properties of silicon carbide. , 1994, Physical review. B, Condensed matter.

[26]  A. Nakano,et al.  A molecular dynamics study of nanoindentation of amorphous silicon carbide , 2007 .

[27]  Abell.  Empirical chemical pseudopotential theory of molecular and metallic bonding. , 1985, Physical review. B, Condensed matter.

[28]  J. Tersoff,et al.  New empirical approach for the structure and energy of covalent systems. , 1988, Physical review. B, Condensed matter.

[29]  Hong Yang,et al.  Ab initio calculation of hydrogen abstraction energetics from silicon hydrides , 1996 .

[30]  Donald W. Brenner,et al.  The Art and Science of an Analytic Potential , 2000 .

[31]  B. Glebocki,et al.  Properties of Amorphous Hydrogenated Silicon Carbide (a-SiC:H) Films Formed by Remote Hydrogen Microwave Plasma CVD From a Triethylsilane Precursor: Part 2 , 2009 .

[32]  J. Tersoff,et al.  Empirical interatomic potential for silicon with improved elastic properties. , 1988, Physical review. B, Condensed matter.

[33]  Donald W. Brenner,et al.  HYDROGEN ABSTRACTION FROM A DIAMOND SURFACE. AB INITIO QUANTUM CHEMICAL STUDY WITH CONSTRAINED ISOBUTANE AS A MODEL , 1991 .

[34]  Rajiv K. Kalia,et al.  Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide , 2007 .

[35]  Susan B. Sinnott,et al.  A reactive empirical bond order (REBO) potential for hydrocarbon oxygen interactions , 2004 .

[36]  M. Konagai,et al.  Preparation of p-type Hydrogenated Nanocrystalline Cubic Silicon Carbide / n-type Crystalline Silicon Heterojunction Solar Cells by VHF-PECVD , 2011 .

[37]  Y. Hatanaka,et al.  Remote Hydrogen Plasma Chemical Vapor Deposition of Amorphous Hydrogenated Silicon-Carbon Films from an Organosilane Molecular Cluster as a Novel Single-Source Precursor: Structure, Growth Mechanism, and Properties of the Deposit , 1995 .

[38]  S. Stuart,et al.  Bond-order potentials with split-charge equilibration: application to C-, H-, and O-containing systems. , 2012, The Journal of chemical physics.

[39]  J. Tersoff,et al.  Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. , 1989, Physical review. B, Condensed matter.

[40]  James Alastair McLaughlin,et al.  The improvement in gas barrier performance and optical transparency of DLC-coated polymer by silicon incorporation , 2005 .

[41]  Deren Yang,et al.  Highly Conductive p-Type Silicon Carbon Alloys Deposited by Hot-Wire Chemical Vapor Deposition , 2010 .

[42]  S. S. Camargo,et al.  Silicon-incorporated diamond-like coatings for Si3N4 mechanical seals , 2005 .

[43]  Syo Matsumura,et al.  Structural relaxation of amorphous silicon carbide. , 2002, Physical review letters.

[44]  Gernot Katzer,et al.  Computational Thermochemistry of Medium-Sized Silicon Hydrides , 1997 .

[45]  C. Rohlfing,et al.  A theoretical study of the isovalent diatomics carbon dimer, silicon dimer, and silicon monocarbide , 1986 .

[46]  Judith A. Harrison,et al.  Elastic constants of silicon materials calculated as a function of temperature using a parametrization of the second-generation reactive empirical bond-order potential , 2008 .

[47]  Wear‐Resistant Nanoscale Silicon Carbide Tips for Scanning Probe Applications , 2012 .

[48]  David G. Pettifor,et al.  ANALYTIC BOND-ORDER POTENTIALS BEYOND TERSOFF-BRENNER. II. APPLICATION TO THE HYDROCARBONS , 1999 .

[49]  Wang,et al.  Formation energies, abundances, and the electronic structure of native defects in cubic SiC. , 1988, Physical review. B, Condensed matter.

[50]  D. G. Pettifor,et al.  Analytic bond-order potentials beyond Tersoff-Brenner. I. Theory , 1999 .

[51]  N. Schell,et al.  Density and structural changes in SiC after amorphization and annealing , 1997 .

[52]  Carlo Sbraccia,et al.  Modified XB potential for simulating interactions of organic molecules with Si surfaces , 2002 .

[53]  Se Jun Park,et al.  Effect of Si-incorporation on wear-corrosion properties of diamond-like carbon films , 2005 .

[54]  Peter Gumbsch,et al.  Describing bond-breaking processes by reactive potentials: Importance of an environment-dependent interaction range , 2008 .

[55]  D. Brenner,et al.  Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. , 1990, Physical review. B, Condensed matter.

[56]  M. Yin,et al.  Theoretical determination of surface atomic geometry: Si(001)-(2×1) , 1981 .

[57]  R. D. Evans,et al.  The effects of structure, composition, and chemical bonding on the mechanical properties of Si-aC:H thin films , 2002 .

[58]  R. Gijbels,et al.  Accurate ab initio spectroscopic and thermodynamic properties for the SiC molecule , 1990 .

[59]  J. Tersoff,et al.  New empirical model for the structural properties of silicon. , 1986, Physical review letters.

[60]  Kwang S. Kim,et al.  Large-scale pattern growth of graphene films for stretchable transparent electrodes , 2009, Nature.

[61]  Donald W. Brenner,et al.  A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons , 2002 .

[62]  A. Hirata,et al.  Chemical short-range order in ion-beam-induced amorphous SiC: Irradiation temperature dependence , 2006 .

[63]  Chang,et al.  Ab initio pseudopotential study of structural and high-pressure properties of SiC. , 1987, Physical review. B, Condensed matter.

[64]  P. Papakonstantinou,et al.  Electronic structure and hardening mechanism of Si-doped/undoped diamond-like carbon films , 2005 .

[65]  J. Tersoff,et al.  Empirical interatomic potential for carbon, with application to amorphous carbon. , 1988, Physical review letters.