Prediction of optical band gap of β-(AlxGa1-x)2O3 using material informatics

Edward Swinnich; Yash Jayeshbhai Dave; E. Bruce Pitman; Scott Broderick; Baishakhi Mazumder; Jung Hun Seo

doi:10.1016/j.md.2018.06.001

Prediction of optical band gap of β-(Al_xGa_1-x)₂O₃ using material informatics

Edward Swinnich
, Yash Jayeshbhai Dave
, E. Bruce Pitman
, Scott Broderick
, Baishakhi Mazumder
, Jung Hun Seo

Department of Materials Design and Innovation

SUNY Buffalo

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

In this study, the optical band gap of β-(Al_xGa_1-x)₂O₃ versus the Al composition x is predicted using principal component regression and a Gaussian stochastic process. Properties were sourced from other mature Al-alloyed compound semiconductors to form a band gap model. It is found that the electronic band gap, the thermal conductivity, and the Al composition have the greatest influences on the optical band gap. A final relation is generated from a hybrid informatics approach combining information gained from multiple models. The optical band gap of β-(Al_xGa_1-x)₂O₃ versus the Al composition is predicted and agrees well with measured optical band gap.

Original language	English
Pages (from-to)	1-5
Number of pages	5
Journal	Materials Discovery
Volume	11
DOIs	https://doi.org/10.1016/j.md.2018.06.001
State	Published - Mar 2018

Keywords

Electronic bandgap
Material informatics
Optical bandgap
β-(AlGa)O

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10.1016/j.md.2018.06.001

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title = "Prediction of optical band gap of β-(AlxGa1-x)2O3 using material informatics",

abstract = "In this study, the optical band gap of β-(AlxGa1-x)2O3 versus the Al composition x is predicted using principal component regression and a Gaussian stochastic process. Properties were sourced from other mature Al-alloyed compound semiconductors to form a band gap model. It is found that the electronic band gap, the thermal conductivity, and the Al composition have the greatest influences on the optical band gap. A final relation is generated from a hybrid informatics approach combining information gained from multiple models. The optical band gap of β-(AlxGa1-x)2O3 versus the Al composition is predicted and agrees well with measured optical band gap.",

keywords = "Electronic bandgap, Material informatics, Optical bandgap, β-(AlGa)O",

author = "Edward Swinnich and Dave, \{Yash Jayeshbhai\} and Pitman, \{E. Bruce\} and Scott Broderick and Baishakhi Mazumder and Seo, \{Jung Hun\}",

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year = "2018",

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doi = "10.1016/j.md.2018.06.001",

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volume = "11",

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T1 - Prediction of optical band gap of β-(AlxGa1-x)2O3 using material informatics

AU - Swinnich, Edward

AU - Dave, Yash Jayeshbhai

AU - Pitman, E. Bruce

AU - Broderick, Scott

AU - Mazumder, Baishakhi

AU - Seo, Jung Hun

PY - 2018/3

Y1 - 2018/3

N2 - In this study, the optical band gap of β-(AlxGa1-x)2O3 versus the Al composition x is predicted using principal component regression and a Gaussian stochastic process. Properties were sourced from other mature Al-alloyed compound semiconductors to form a band gap model. It is found that the electronic band gap, the thermal conductivity, and the Al composition have the greatest influences on the optical band gap. A final relation is generated from a hybrid informatics approach combining information gained from multiple models. The optical band gap of β-(AlxGa1-x)2O3 versus the Al composition is predicted and agrees well with measured optical band gap.

AB - In this study, the optical band gap of β-(AlxGa1-x)2O3 versus the Al composition x is predicted using principal component regression and a Gaussian stochastic process. Properties were sourced from other mature Al-alloyed compound semiconductors to form a band gap model. It is found that the electronic band gap, the thermal conductivity, and the Al composition have the greatest influences on the optical band gap. A final relation is generated from a hybrid informatics approach combining information gained from multiple models. The optical band gap of β-(AlxGa1-x)2O3 versus the Al composition is predicted and agrees well with measured optical band gap.

KW - Electronic bandgap

KW - Material informatics

KW - Optical bandgap

KW - β-(AlGa)O

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DO - 10.1016/j.md.2018.06.001

M3 - Article

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SP - 1

EP - 5

JO - Materials Discovery

JF - Materials Discovery

ER -

Prediction of optical band gap of β-(Al_xGa_1-x)₂O₃ using material informatics

Abstract

Keywords

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