“Property Phase Diagrams” for Compound Semiconductors through Data Mining

Materials

Srikant Srinivasan¹ 

[1] Combinatorial Sciences and Materials Informatics Collaboratory, Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011, USA; E-Mail

关键词: III–V materials;    semiconductor compounds;    bandgap engineering;    crystal stoichiometry;    structure-property relationships;    phase diagrams;    high dimensional data;    data mining;    materials informatics;   

DOI  :  10.3390/ma6010279

来源: mdpi

【 摘 要 】

This paper highlights the capability of materials informatics to recreate “property phase diagrams” from an elemental level using electronic and crystal structure properties. A judicious selection of existing data mining techniques, such as Principal Component Analysis, Partial Least Squares Regression, and Correlated Function Expansion, are linked synergistically to predict bandgap and lattice parameters for different stoichiometries of Ga_xIn_1−xAs_ySb_1−y, starting from fundamental elemental descriptors. In particular, five such elemental descriptors, extracted from within a database of highly correlated descriptors, are shown to collectively capture the widely studied “bowing” of energy bandgaps seen in compound semiconductors. This is the first such demonstration, to our knowledge, of establishing relationship between discrete elemental descriptors and bandgap bowing, whose underpinning lies in the fundamentals of solid solution thermodyanamics.

【 授权许可】

CC BY   
© 2013 by the authors; licensee MDPI, Basel, Switzerland.