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Title: Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics

Abstract

Electronic band structure contains a wealth of information on the electronic properties of a solid and is routinely computed. However, the more difficult problem of designing a solid with a desired band structure is an outstanding challenge. In order to address this inverse band structure design problem, we devise an approach using materials database screening with materials attributes based on the constituent elements, nominal electron count, crystal structure, and thermodynamics. Our strategy is tested in the context of thermoelectric materials, for which a targeted band structure containing both flat and dispersive components with respect to crystal momentum is highly desirable. We screen for thermodynamically stable or metastable compounds containing d 8 transition metals coordinated by anions in a square planar geometry in order to mimic the properties of recently identified oxide thermoelectrics with such a band structure. In doing so, we identify 157 compounds out of a total of over half a million candidates. After further screening based on electronic band gap and structural anisotropy, we explicitly compute the band structures for the several of the candidates in order to validate the approach. We successfully find two new oxide systems that achieve the targeted band structure. Electronic transport calculations onmore » these two compounds, Ba 2PdO 3 and La 4PdO 7, confirm promising thermoelectric power factor behavior for the compounds. This methodology is easily adapted to other targeted band structures and should be widely applicable to a variety of design problems.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
OSTI Identifier:
1422699
Grant/Contract Number:  
SC0014520; SC0015106; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 30; Journal Issue: 5; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Isaacs, Eric B., and Wolverton, Chris. Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics. United States: N. p., 2018. Web. doi:10.1021/acs.chemmater.7b04496.
Isaacs, Eric B., & Wolverton, Chris. Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics. United States. doi:10.1021/acs.chemmater.7b04496.
Isaacs, Eric B., and Wolverton, Chris. Mon . "Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics". United States. doi:10.1021/acs.chemmater.7b04496.
@article{osti_1422699,
title = {Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics},
author = {Isaacs, Eric B. and Wolverton, Chris},
abstractNote = {Electronic band structure contains a wealth of information on the electronic properties of a solid and is routinely computed. However, the more difficult problem of designing a solid with a desired band structure is an outstanding challenge. In order to address this inverse band structure design problem, we devise an approach using materials database screening with materials attributes based on the constituent elements, nominal electron count, crystal structure, and thermodynamics. Our strategy is tested in the context of thermoelectric materials, for which a targeted band structure containing both flat and dispersive components with respect to crystal momentum is highly desirable. We screen for thermodynamically stable or metastable compounds containing d8 transition metals coordinated by anions in a square planar geometry in order to mimic the properties of recently identified oxide thermoelectrics with such a band structure. In doing so, we identify 157 compounds out of a total of over half a million candidates. After further screening based on electronic band gap and structural anisotropy, we explicitly compute the band structures for the several of the candidates in order to validate the approach. We successfully find two new oxide systems that achieve the targeted band structure. Electronic transport calculations on these two compounds, Ba2PdO3 and La4PdO7, confirm promising thermoelectric power factor behavior for the compounds. This methodology is easily adapted to other targeted band structures and should be widely applicable to a variety of design problems.},
doi = {10.1021/acs.chemmater.7b04496},
journal = {Chemistry of Materials},
number = 5,
volume = 30,
place = {United States},
year = {Mon Feb 26 00:00:00 EST 2018},
month = {Mon Feb 26 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 26, 2019
Publisher's Version of Record

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Cited by: 1 work
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