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A Model for Estimating Chemical Potentials in Ternary Semiconductor Compounds: the Case of InGaAs

Published online by Cambridge University Press:  15 May 2017

Vadym Kulish ,
Wenyan Liu  and
Sergei Manzhos
Vadym Kulish
Affiliation:
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576
Wenyan Liu
Affiliation:
School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371, Singapore
Sergei Manzhos*
Affiliation:
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576
*
*E-mail: [email protected]
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Abstract

In ab initio modeling of doped semiconductors, estimation of defect formation energies involving substitutional sites of ternary compounds is ambiguous due to an approximate treatment of chemical potential of the substituted atoms. We propose a model of assigning fractions of the formation energy to individual atoms of a ternary semiconductor and test it on InGaAs. The accuracy of this approximation is on the order of 0.1 eV/atom and is expected to be sufficient for many practical purposes.

Keywords

defectssimulationsemiconducting
Type
Articles
Information
MRS Advances , Volume 2 , Issue 51: Electronic Devices and Materials , 2017 , pp. 2909 - 2914
Copyright
Copyright © Materials Research Society 2017 

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