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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
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576
Wenyan Liu
School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371, Singapore
Sergei Manzhos*
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576
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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.

Copyright © Materials Research Society 2017 

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Legrain, F., Malyi, O., Manzhos, S., J. Power Sources, 278 (2015) 197202.CrossRef
Legrain, F., Malyi, O.I., Manzhos, S., Comp. Mater. Sci., 94 (2014) 214217.CrossRef
Kulish, V.V., Malyi, O.I., Ng, M.F., Wu, P., Chen, Z., RSC Adv., 3 (2013) 42314236.CrossRef
Wan, W.H., Zhang, Q.F., Cui, Y., Wang, E.G., J. Phys. Condens. Matter, 22 (2010) 415501.CrossRef
Legrain, F., Manzhos, S., J. Chem. Phys., 146 (2017) 034706.CrossRef
Leao, C.R., Fazzio, A., da Silva, A.J.R., Nano Lett., 8 (2008) 18661871.CrossRef
Peelaers, H., Partoens, B., Peeters, F.M., Nano Lett., 6 (2006) 27812784.CrossRef
Chroneos, A., Mater. Sci. Semicon. Proc., 15 (2012) 691696.CrossRef
Kratzer, P., Penev, E., Scheffler, M., Appl. Surf. Sci., 216 (2003) 436446.CrossRef
Wang, J., Lukose, B., Thompson, M.O., Clancy, P., J. Appl. Phys., 121 (2017) 045106.
Freysoldt, C., Grabowski, B., Hickel, T., Neugebauer, J., Kresse, G., Janotti, A., Van de Walle, C.G., Rev. Mod. Phys., 86 (2014) 253305.CrossRef
Van de Walle, C.G., Neugebauer, J., J. Appl. Phys., 95 (2004) 38513879.CrossRef
Del Alamo, J.A., Nature, 479 (2011) 317323.CrossRef
Hu, J., Deal, M., Plummer, J., J. Appl. Phys., 78 (1995) 15951605.CrossRef
Koumetz, S., Marcon, J., Ketata, K., Ketata, M., Dubon-Chevallier, C., Launay, P., Benchimol, J., Appl. Phys. Lett., 67 (1995) 21612163.CrossRef
Marcon, J., Koumetz, S., Ketata, K., Ketata, M., Caputo, J., Eur. Phys, J. Appl. Phys., 8 (1999) 718.CrossRef
Koumetz, S.D., Martin, P., Murray, H., J. Appl. Phys., 116 (2014) 103701.CrossRef
Liu, W., Sk, M.A., Manzhos, S., Martin-Bragado, I., Benistant, F., Cheong, S.A., Acta Mater., 125 (2017) 455464.CrossRef
Araujo, R.B., Banerjee, A., Panigrahi, P., Yang, L., Strømme, M., Sjödin, M., Araujo, C.M., Ahuja, R., J. Mater. Chem. A, (2017).
Perdew, J.P., Burke, K., Ernzerhof, M., Phys. Rev. Lett., 77 (1996) 38653868.CrossRef
Kresse, G., Furthmüller, J., Phys. Rev. B, 54 (1996) 1116911186.CrossRef
Kresse, G., Joubert, D., Phys. Rev. B, 59 (1999) 17581775.CrossRef
Blöchl, P.E., Phys. Rev. B, 50 (1994) 17953.CrossRef
Monkhorst, H.J., Pack, J.D., Phys. Rev. B, 13 (1976) 51885192.CrossRef
Blöchl, P.E., Jepsen, O., Andersen, O.K., Phys. Rev. B, 49 (1994) 16223.CrossRef
Murphy, S., Chroneos, A., Grimes, R., Jiang, C., Schwingenschlögl, U., Phys. Rev. B, 84 (2011) 184108.
Lee, S., Wright, A., Modine, N., Battaile, C., Foiles, S., Thomas, J., Van der Ven, A., Phys. Rev. B, 92 (2015) 045205.
Kittel, C., Introduction to Solid State Physics, 8th ed., Wiley, 2004.Google Scholar
Penrose, R., Math. Proc. Cambridge Philos. Soc., 51 (1955) 406413.CrossRef
Tahini, H., Chroneos, A., Murphy, S., Schwingenschlögl, U., Grimes, R., Appl, J.. Phys., 114 (2013) 063517.
Legrain, F., Manzhos, S., AIP Advances, 6 (2016) 045116.CrossRef
Legrain, F., Malyi, O.I., Manzhos, S., MRS Proc., 1678 (2014) mrss14-1678-n1609-1606.CrossRef