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Title: A computational survey of semiconductors for power electronics

Abstract

Power electronics (PE) are used to control and convert electrical energy in a wide range of applications from consumer products to large-scale industrial equipment. While Si-based power devices account for the vast majority of the market, wide band gap semiconductors such as SiC, GaN, and Ga2O3 are starting to gain ground. However, these emerging materials face challenges due to either non-negligible defect densities, high synthesis and processing costs, or poor thermal properties. Here, we report on a broad computational survey aimed to identify promising materials for future power electronic devices beyond SiC, GaN, and Ga2O3. We consider 863 oxides, sulfides, nitrides, carbides, silicides, and borides that exhibit finite calculated band gaps. We utilize ab initio methods in conjunction with models for intrinsic carrier mobility, and critical breakdown field to compute the widely used Baliga figure of merit. We also compute the lattice thermal conductivity and use it as an additional screening parameter. In addition to correctly identifying known PE materials, our survey has revealed a number of promising candidates exhibiting the desirable combination of high figure of merit and high lattice thermal conductivity, which we propose for further experimental investigations.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1];  [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)
  2. Colorado School of Mines, Golden, CO (United States)
  3. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE National Renewable Energy Laboratory (NREL), Laboratory Directed Research and Development (LDRD) Program; USDOE
OSTI Identifier:
1568046
Alternate Identifier(s):
OSTI ID: 1547951
Report Number(s):
NREL/JA-5K00-73933
Journal ID: ISSN 1754-5692; EESNBY
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Accepted Manuscript
Journal Name:
Energy & Environmental Science
Additional Journal Information:
Journal Volume: 12; Journal Issue: 11; Journal ID: ISSN 1754-5692
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; power electronics; materials discovery; high-throughput; computation

Citation Formats

Gorai, Prashun, McKinney, Robert W., Haegel, Nancy M., Zakutayev, Andriy, and Stevanovic, Vladan. A computational survey of semiconductors for power electronics. United States: N. p., 2019. Web. doi:10.1039/C9EE01529A.
Gorai, Prashun, McKinney, Robert W., Haegel, Nancy M., Zakutayev, Andriy, & Stevanovic, Vladan. A computational survey of semiconductors for power electronics. United States. doi:10.1039/C9EE01529A.
Gorai, Prashun, McKinney, Robert W., Haegel, Nancy M., Zakutayev, Andriy, and Stevanovic, Vladan. Mon . "A computational survey of semiconductors for power electronics". United States. doi:10.1039/C9EE01529A. https://www.osti.gov/servlets/purl/1568046.
@article{osti_1568046,
title = {A computational survey of semiconductors for power electronics},
author = {Gorai, Prashun and McKinney, Robert W. and Haegel, Nancy M. and Zakutayev, Andriy and Stevanovic, Vladan},
abstractNote = {Power electronics (PE) are used to control and convert electrical energy in a wide range of applications from consumer products to large-scale industrial equipment. While Si-based power devices account for the vast majority of the market, wide band gap semiconductors such as SiC, GaN, and Ga2O3 are starting to gain ground. However, these emerging materials face challenges due to either non-negligible defect densities, high synthesis and processing costs, or poor thermal properties. Here, we report on a broad computational survey aimed to identify promising materials for future power electronic devices beyond SiC, GaN, and Ga2O3. We consider 863 oxides, sulfides, nitrides, carbides, silicides, and borides that exhibit finite calculated band gaps. We utilize ab initio methods in conjunction with models for intrinsic carrier mobility, and critical breakdown field to compute the widely used Baliga figure of merit. We also compute the lattice thermal conductivity and use it as an additional screening parameter. In addition to correctly identifying known PE materials, our survey has revealed a number of promising candidates exhibiting the desirable combination of high figure of merit and high lattice thermal conductivity, which we propose for further experimental investigations.},
doi = {10.1039/C9EE01529A},
journal = {Energy & Environmental Science},
number = 11,
volume = 12,
place = {United States},
year = {2019},
month = {7}
}

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