Record Details

Structural characterization of III-V zinc blende compound semiconductors using Monte Carlo simulations

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Structural characterization of III-V zinc blende compound semiconductors using Monte Carlo simulations
 
Creator RATHI, P
SIKDER, S
ADHIKARI, J
 
Subject Abell-Tersoff model
Monte Carlo method
Compound semiconductors
Structure
MOLECULAR-DYNAMICS SIMULATION
ABSORPTION FINE-STRUCTURE
RANDOM SOLID-SOLUTIONS
THERMODYNAMIC PROPERTIES
LATTICE-PARAMETER
AB-INITIO
LENGTH MISMATCH
GALLIUM NITRIDE
ALLOYS
ZINCBLENDE
 
Description In literature, molecular dynamics (MD) has been used extensively to study III-V compound semiconductors using the Abell-Tersoff potential. We performed Monte Carlo (MC) simulations in the isothermal-isobaric ensemble, with the potential parameters optimized for use with MD, to predict the properties and compare the two simulation techniques. The structural properties predicted include lattice constants, linear thermal expansion coefficients, nearest neighbour and next nearest neighbour bond lengths as well as bond angles. MC predicted lattice constants are in excellent agreement with that determined from experiments and from MD. The predicted properties indicate that at 1 bar and 300 K, the compound semiconductors show insignificant deviations from the perfect tetrahedral structure. (c) 2012 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2014-10-15T12:01:53Z
2014-10-15T12:01:53Z
2012
 
Type Article
 
Identifier COMPUTATIONAL MATERIALS SCIENCE, 65122-126
0927-0256
1879-0801
http://dx.doi.org/10.1016/j.commatsci.2012.07.006
http://dspace.library.iitb.ac.in/jspui/handle/100/14853
 
Language en