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Title: Charge flow model for atomic ordering in nonisovalent alloys

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
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Nonisovalent alloys, also known as aliovalent alloys, are formed by mixing two semiconductors of different valences for both cations and anions. These alloys exhibit many interesting properties and have found applications in optoelectronics, refractory materials, photovoltaics, photocatalytic splitting of water, etc. For example, the alloy of GaN and ZnO has a surprisingly large band gap bowing, enabling visible light absorption and overall water splitting at a record quantum efficiency. The understanding of the properties of nonisovalent alloys, however, is hindered by the lack of knowledge of the detailed atomic structures. We recently developed a charge flow model which can predict the total energy of different atomic configurations of nonisovalent alloys. In this work, we extend this model and apply it to a number of alloy systems—GaN/ZnO, GaAs/ZnSe, InP/CdS, AlN/ZnO, AlN/MgO, and AlN/SiC in wurtzite, zinc blende, and/or rocksalt structures. Good agreement between the model-predicted and ab initio results is found. We also employ the charge flow model in parallel tempering Monte Carlo simulations to calculate the thermodynamic properties of nonisovalent alloys of wurtzite structure. A phase transition between the phase separated and alloying regions is found and a general phase diagram is obtained. This model could be used to guide the design and synthesis of new nonisovalent alloy materials.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1564783
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 83, Issue 11; ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

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Materials Science
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