2015
DOI: 10.1049/el.2015.1302
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Thermal expansion of III–V materials in atomistic models using empirical Tersoff potentials

Abstract: A method to achieve realistic values for the thermal expansion coefficient in atomistic simulations of III-V materials using empirical Tersoff potentials is reported. The acceptance criterion of the Metropolis Monte Carlo algorithm that is used to relax the structures is modified to suppress exceedingly high thermal expansion, which has previously been observed for Tersoff potentials of III-V materials.

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Cited by 5 publications
(3 citation statements)
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References 15 publications
(18 reference statements)
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“…Interestingly, peaks P 1 ,P 2 ,a n dP 3 of sample A are still observable at positions which closely correlate with those observed in Fig. 4.T h i s substrate dependent behavior may be due to the disparity in thermal expansion of the GaSb and GaAs substrates 56 or the presence of defects in sample B. Nomarski Microscopy, shown in Fig. 5(a 0 ) and (b 0 ), was performed at selected positions on each sample.…”
Section: Articlesupporting
confidence: 71%
“…Interestingly, peaks P 1 ,P 2 ,a n dP 3 of sample A are still observable at positions which closely correlate with those observed in Fig. 4.T h i s substrate dependent behavior may be due to the disparity in thermal expansion of the GaSb and GaAs substrates 56 or the presence of defects in sample B. Nomarski Microscopy, shown in Fig. 5(a 0 ) and (b 0 ), was performed at selected positions on each sample.…”
Section: Articlesupporting
confidence: 71%
“…Based on the available database, the CTE of III–V semiconductor materials typically ranges from 4.5 to 6.5 × 10 −6 K −1 , while metal substrates usually have a higher CTE exceeding 8 × 10 −6 K −1 . [ 35 ] The CTE of the FEP polymer, on the other hand, is measured at 9.4 × 10 −5 K −1 . [ 36 ] Thus, the presence of the FEP film on the surface of the solar cells helps prevent excessive expansion of the devices and consequently reduces the occurrence of device failures.…”
Section: Resultsmentioning
confidence: 99%
“…This method was proven to lead to reliable convergence in the case of bulk material . The acceptance probability can be further reduced in order to match experimental data regarding the thermal expansion coefficient ().…”
Section: Modeling Methodsmentioning
confidence: 99%