Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs

An analytical bond-order potential for GaAs is presented, that allows one to model a wide range of properties of GaAs compound structures, as well as the pure phases of gallium and arsenide, including nonequilibrium configurations. The functional form is based on the bond-order scheme as devised by Abell-Tersoff and Brenner, while a systematic fitting scheme starting from the Pauling relation is used for determining all adjustable parameters. Reference data were taken from experiments if available, or computed by self-consistent total-energy calculations within the local density-functional theory otherwise. For fitting the parameters, only structural data of the metallic phases of gallium and arsenide as well as those of different GaAs phases were used. A number of tests on point defect properties, surface properties, and melting behavior have been performed afterward in order to validate the accuracy and transferability of the potential model, but were not part of the fitting procedure. While point defect properties and surfaces with low As content are found to be in good agreement with literature data, the description of As-rich surface reconstructions is not satisfactory. In the case of molten GaAs we find support for a structural model based on experiment that indicates a polymerized arsenic phase in the melt.

[1]  I. Robinson,et al.  SURFACE STRUCTURE OF ALPHA -GA(010) , 1998 .

[2]  J. Nørskov,et al.  Growth of Co on Cu(111), Subsurface growth of trilayer Co islands , 1997 .

[3]  C. Duke.  Semiconductor Surface Reconstruction: The Structural Chemistry of Two-Dimensional Surface Compounds. , 1996, Chemical reviews.

[4]  T. Frauenheim,et al.  A density-functional based tight-binding approach to GaAs surface reconstructions , 1997 .

[5]  Zhang,et al.  Dopant and defect energetics: Si in GaAs. , 1993, Physical review. B, Condensed matter.

[6]  Roger Smith,et al.  A semi-empirical many-body interatomic potential for modelling dynamical processes in gallium arsenide , 1992 .

[7]  Scheffler,et al.  GaAs equilibrium crystal shape from first principles. , 1996, Physical review. B, Condensed matter.

[8]  F. Birch,et al.  Finite strain isotherm and velocities for single‐crystal and polycrystalline NaCl at high pressures and 300°K , 1978 .

[9]  Tosatti,et al.  Ab initio calculations of structural and electronic properties of gallium solid-state phases. , 1995, Physical review. B, Condensed matter.

[10]  Hong,et al.  Epitaxial cubic gadolinium oxide as a dielectric for gallium arsenide passivation , 1999, Science.

[11]  T. Arias,et al.  Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .

[12]  R. Needs,et al.  Theoretical study of the cinnabar phases in GaAs and GaP , 1998 .

[13]  King,et al.  Role of thermal spikes in energetic displacement cascades. , 1987, Physical review letters.

[14]  A. Walker,et al.  Computer simulation of atomic displacements in Si, GaAs, and AlAs , 1995 .

[15]  K. Balasubramanian.  Spectroscopic constants and potential energy curves of gallium molecules (Ga2, Ga2-, and Ga2+) , 1990 .

[16]  J. Hirth,et al.  Theory of Dislocations (2nd ed.) , 1983 .

[17]  B. Alder,et al.  THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .

[18]  Brenner.  Erratum: Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films , 1992, Physical review. B, Condensed matter.

[19]  Das Sarma S,et al.  Proposed universal interatomic potential for elemental tetrahedrally bonded semiconductors. , 1988, Physical review. B, Condensed matter.

[20]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[21]  K. Das.  Ab initio MRD-CI study of the electronic states of the gallium dimer , 1997 .

[22]  Kai Nordlund,et al.  Defect clustering during ion irradiation of GaAs: Insight from molecular dynamics simulations , 2001 .

[23]  K. Jacobi,et al.  Structure and surface core-level shifts of GaAs surfaces prepared by molecular-beam epitaxy , 2000 .

[24]  J. Keinonen,et al.  Strain-induced Kirkendall mixing at semiconductor interfaces , 2000 .

[25]  Xingao Gong,et al.  α-gallium : a metallic molecular crystal , 1991 .

[26]  M. McMahon,et al.  OBSERVATION OF A CINNABAR PHASE IN GAAS AT HIGH PRESSURE , 1997 .

[27]  C. Kittel.  Introduction to solid state physics , 1954 .

[28]  T. Ala‐Nissila,et al.  Energetics and diffusion paths of gallium and arsenic adatoms on flat and stepped GaAs(001) surfaces , 1999 .

[29]  Tersoff.  Chemical order in amorphous silicon carbide. , 1994, Physical review. B, Condensed matter.

[30]  Nielsen,et al.  Total-energy calculations of the structural properties of the group-V element arsenic. , 1986, Physical review. B, Condensed matter.

[31]  J. Chelikowsky,et al.  Ab initio molecular dynamics simulations of liquid GaAs , 1998 .

[32]  L. Bosio,et al.  Crystal structures of Ga(II) and Ga(III) , 1978 .

[33]  Muñoz,et al.  First-principles pseudopotential study of the phase stability of the III-V semiconductors GaAs and AlAs. , 1995, Physical review. B, Condensed matter.

[34]  Chadi,et al.  First-principles study of the atomic reconstructions and energies of Ga- and As-stabilized GaAs(100) surfaces. , 1988, Physical review. B, Condensed matter.

[35]  K. Yu,et al.  Atomic-level characterisation of ion-induced amorphisation in compound semiconductors , 1999 .

[36]  Chang,et al.  Rhombohedral phase stability of the group-VA elements. , 1986, Physical review. B, Condensed matter.

[37]  D. G. Pettifor,et al.  Bonding and Structure of Molecules and Solids , 1995 .

[38]  D. Pettifor,et al.  Shear constants using angularly dependent bond order potentials , 1994 .

[39]  Syassen,et al.  Rhombohedral to simple-cubic phase transition in arsenic under pressure. , 1990, Physical review. B, Condensed matter.

[40]  J. A. Van Vechten,et al.  Quantum Dielectric Theory of Electronegativity in Covalent Systems. III. Pressure-Temperature Phase Diagrams, Heats of Mixing, and Distribution Coefficients , 1973 .

[41]  R. Nieminen,et al.  Ab initio study of fully relaxed divacancies in GaAs. , 1996, Physical review. B, Condensed matter.

[42]  Sarma,et al.  Systematic approach to developing empirical potentials for compound semiconductors. , 1990, Physical review. B, Condensed matter.

[43]  G. Herzberg,et al.  Constants of diatomic molecules , 1979 .

[44]  K. Gingerich,et al.  Theoretical and experimental investigations of the gallium dimeric molecule , 1991 .

[45]  Weber,et al.  Structural calculations for bulk As. , 1986, Physical Review B (Condensed Matter).

[46]  G. Ackland,et al.  STABILITY AND ELECTRONIC STRUCTURE OF THE CINNABAR PHASE IN GAAS , 1998 .

[47]  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.

[48]  Kurt Scheerschmidt,et al.  EMPIRICAL BOND-ORDER POTENTIAL FOR SEMICONDUCTORS , 1998 .

[49]  K. Albe.  Theoretical study of boron nitride modifications at hydrostatic pressures , 1997 .

[50]  M. Kitabatake,et al.  Molecular dynamics and quasidynamics simulations of low‐energy particle bombardment effects during vapor‐phase crystal growth: Production and annihilation of defects due to 50 eV Si incident on (2×1)‐terminated Si(001) , 1993 .

[51]  T. Kikegawa,et al.  Pressure-Induced Rhombohedral-Simple Cubic Structural Phase Transition in As , 1987 .

[52]  Y. Mochizuki,et al.  Theoretical study of the spectroscopic constants of low-lying states of Ga2 , 1998 .

[53]  S. Froyen,et al.  Energetics of GaAs(100)-(24) and -(42) reconstructions , 1993 .

[54]  A. Turos,et al.  Low temperature transformations of defects in GaAs and AlGaAs , 1999 .

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

[56]  Defect creation by low-energy ion bombardment on GaAs (0 0 1) and Ge (0 0 1) surfaces , 1999 .

[57]  H. Berendsen,et al.  Molecular dynamics with coupling to an external bath , 1984 .

[58]  K. Niizeki,et al.  High-pressure phases of group-5B elements: Arsenic and antimony , 1988 .

[59]  Martin,et al.  Stresses in semiconductors: Ab initio calculations on Si, Ge, and GaAs. , 1985, Physical review. B, Condensed matter.

[60]  K. Nordlund,et al.  Non-equilibrium properties of GaAs interatomic potentials , 1999 .

[61]  Bellissent,et al.  Structure of liquid As: A Peierls distortion in a liquid. , 1987, Physical review letters.

[62]  Frederick H. Streitz,et al.  Electrostatic potentials for metal-oxide surfaces and interfaces. , 1994 .

[63]  K. Nordlund,et al.  Repulsive interatomic potentials calculated using Hartree-Fock and density-functional theory methods , 1997 .

[64]  J. R. Arthur.  Vapor pressures and phase equilibria in the GaAs system , 1967 .

[65]  M. Caturla,et al.  Defect production in collision cascades in elemental semiconductors and fcc metals , 1998 .

[66]  James W. Mayer,et al.  Electronic Materials Science: For Integrated Circuits in Si and GaAS , 1989 .

[67]  J. Cochran,et al.  Velocity of sound and acoustic attenuation in pure gallium single crystals , 1971 .

[68]  R. O. Jones,et al.  The density functional formalism, its applications and prospects , 1989 .

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