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First principles phase diagram calculations for the wurtzite-structure quasibinary systems SiC-AlN, SiC-GaN and SiC-InN

Burton, B. P. and Demers, Steve and van de Walle, A. (2011) First principles phase diagram calculations for the wurtzite-structure quasibinary systems SiC-AlN, SiC-GaN and SiC-InN. Journal of Applied Physics, 110 (2). Art. No. 023507. ISSN 0021-8979. https://resolver.caltech.edu/CaltechAUTHORS:20110920-140207792

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Abstract

The cluster-expansion method was used to perform first principles phase diagram calculations for the wurtzite-structure quasibinary systems (SiC)_(1-X)(AlN)_X, (SiC)_(1-X) (GaN)_X and (SiC)_(1-X)(InN)_X; and to model variations of band gaps as functions of bulk compositions and temperature. In SiC-AlN, plane wave pseudopotential formation-energy calculations predict low-energy metastable states with formation energies, ΔE_f ≾ 0.004 eV/mole (mol = one cation + one anion). The crystal structures of these states are all of the form (SiC)_m(AlN)_n(SiC)_o(AlN)_p…(m,n,o,p integers), where (SiC)_m indicates m SiC-diatomic-layers ⊥ to the hexagonal c-axis (c_(Hex)) and similarly for (AlN)_n, (SiC)_o and (AlN)_p. The presence of low-energy layer-structure metastable states helps to explain why one can synthesize (SiC)_(1-X)(AlN)_X films, or single crystals with any value of X, in spite of the apparently strong tendency toward immiscibility. In SiC-GaN, ordered structures are predicted at X = 1/4, 1/2, and 3/ 4 (Pm, Pmn2_1 and Pm, respectively). In SiC-InN, one Cmc2_1 ordered phase is predicted at X = 1/2.


Item Type:Article
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http://dx.doi.org/10.1063/1.3602149DOIUNSPECIFIED
http://jap.aip.org/resource/1/japiau/v110/i2/p023507_s1PublisherUNSPECIFIED
http://link.aip.org/link/doi/10.1063/1.3602149PublisherUNSPECIFIED
Additional Information:© 2011 American Institute of Physics. Received 2 November 2010; accepted 17 May 2011; published online 20 July 2011. This work is supported by NIST, the Department of Energy National Nuclear Security Administration under Award No. DE-FC52-08NA28613, the National Science Foundation under Grant No. DMR-0907669, and through TeraGrid resources at TACC under Grant No. TG-DMR050013N.
Funders:
Funding AgencyGrant Number
NISTUNSPECIFIED
Department of Energy National Nuclear Security Administration DE-FC52-08NA28613
NSFDMR-0907669
TeraGrid resources at TACCTG-DMR050013N
Subject Keywords:ab initio calculations, aluminium compounds, crystal structure, energy gap, gallium compounds, III-V semiconductors, indium compounds, metastable states, phase diagrams, pseudopotential methods, silicon compounds, solubility, wide band gap semiconductors
Issue or Number:2
Classification Code:PACS: 71.20Nr; 71.15.Qe; 61.66.Fn; 81.30.Dz; 71.15.Dx; 64.75.Bc
Record Number:CaltechAUTHORS:20110920-140207792
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20110920-140207792
Official Citation:First principles phase diagram calculations for the wurtzite-structure quasibinary systems SiC-AlN, SiC-GaN and SiC-InN B. P. Burton, Steve Demers, and A. van de Walle J. Appl. Phys. 110, 023507 (2011); doi:10.1063/1.3602149 (8 pages) Online Publication Date: 20 July 2011
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:25372
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:20 Sep 2011 22:42
Last Modified:03 Oct 2019 03:05

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