Semiconductor surface and interface dynamics from tight-binding molecular dynamics simulations
Tight-binding molecular dynamics simulations have bee performed to compute the bulk, (110) surface, and (110)-p(1 {times} 1)-Sb(1ML) interfacial atomic vibrational spectra for GaAs and InP. The same tight-binding total energy model which successfully described the static surface and interfacial atomic and electronic structure for these systems is utilized in the molecular dynamics simulations. The results for the bulk vibrational energies are in semi-quantitative agreement with experiments results, displaying approximately the same level of variance as other model computations. Moreover, these simulations are used to examine the effects of anharmonicity in the system by investigating the temperature dependence of the vibrational spectra. The (110) surface vibrational energies are in quantitative agreement with the scattering data, and a comparison of the results for GaAs(110) and InP(110) supports the existance of a surface vibrational mode which is characteristic of the relaxed (110) surface, and whose energy is similar for each zincblende (110) surface. Lastly, the computed vibrational energies for the 3-5(110)-p(1 {times} 1)-Sb(1ML) interface are in semi-quantitative agreement with Raman scattering data and illustrate the effects of the overlayer binding on the surface vibrational spectrum.
- Research Organization:
- Pacific Northwest Lab., Richland, WA (United States)
- Sponsoring Organization:
- USDOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 5970954
- Report Number(s):
- PNL-SA-19579; CONF-911132-16; ON: DE92006488
- Resource Relation:
- Conference: 38. national symposium of the American Vacuum Society, Seattle, WA (United States), 11-15 Nov 1991
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
GALLIUM ARSENIDES
SPECTRAL DENSITY
VIBRATIONAL STATES
INDIUM PHOSPHIDES
BINDING ENERGY
COMPUTERIZED SIMULATION
DYNAMICS
INTERFACES
PHONONS
SEMICONDUCTOR MATERIALS
SURFACES
ARSENIC COMPOUNDS
ARSENIDES
ENERGY
ENERGY LEVELS
EXCITED STATES
FUNCTIONS
GALLIUM COMPOUNDS
INDIUM COMPOUNDS
MATERIALS
MECHANICS
PHOSPHIDES
PHOSPHORUS COMPOUNDS
PNICTIDES
QUASI PARTICLES
SIMULATION
SPECTRAL FUNCTIONS
665000* - Physics of Condensed Matter- (1992-)