Optical absorption induced by small polaron formation in transition metal oxides: The case of Co3O4
Abstract
Small polarons (SPs) are known to exist in most important transition metal oxides; however, the nature of small polaron formation remains enigmatic, and a fundamental understanding of how SPs impact the intrinsic electronic structure and optical properties of these materials is largely lacking. In this work, we employ first-principles calculations to investigate SP formation in Co3 O4, a highly promising material for a wide range of emerging energy applications, and we resolve the conflicting findings that have been reported on the electronic structure of the system. We confirm that the intrinsic band gap of Co3 O4 is 1.6 eV, and we show that the formation of small hole polarons significantly influences the optical absorption spectra, leading to a 0.8 eV transition that is often misinterpreted as the band edge that defines the fundamental gap. In addition, we discuss how uniaxial strain can be utilized to probe the Jahn-Teller distortion of SP states and, in turn, effect their optical transitions. Beyond Co3 O4, our study suggests a general roadmap for establishing a first-principles computational approach that can simultaneously achieve an accurate description of SP states, electronic band structure, and optical transitions of polaronic magnetic oxides.
- Authors:
-
[3];
- Univ. of California, Santa Cruz, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Univ. of California, Santa Cruz, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Brookhaven National Lab. (BNL), Upton, NY (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Fuel Cell Technologies Office; National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1860866
- Alternate Identifier(s):
- OSTI ID: 1577825; OSTI ID: 1607532
- Report Number(s):
- LLNL-JRNL-780384
Journal ID: ISSN 2475-9953; 974651; TRN: US2305932
- Grant/Contract Number:
- AC52-07NA27344; DMR-1760260; CHE-1904547; SC0012704; AC02-05CH11231; ACI-1548562; DEAC5207NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 10; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; materials science; density of states; electronic structure; first-principles calculations; Jahn-Teller effect; optical conductivity; optoelectronics; phonons; polarons
Citation Formats
Smart, Tyler J., Pham, Tuan Anh, Ping, Yuan, and Ogitsu, Tadashi. Optical absorption induced by small polaron formation in transition metal oxides: The case of Co3O4. United States: N. p., 2019.
Web. doi:10.1103/physrevmaterials.3.102401.
Smart, Tyler J., Pham, Tuan Anh, Ping, Yuan, & Ogitsu, Tadashi. Optical absorption induced by small polaron formation in transition metal oxides: The case of Co3O4. United States. https://doi.org/10.1103/physrevmaterials.3.102401
Smart, Tyler J., Pham, Tuan Anh, Ping, Yuan, and Ogitsu, Tadashi. Mon .
"Optical absorption induced by small polaron formation in transition metal oxides: The case of Co3O4". United States. https://doi.org/10.1103/physrevmaterials.3.102401. https://www.osti.gov/servlets/purl/1860866.
@article{osti_1860866,
title = {Optical absorption induced by small polaron formation in transition metal oxides: The case of Co3O4},
author = {Smart, Tyler J. and Pham, Tuan Anh and Ping, Yuan and Ogitsu, Tadashi},
abstractNote = {Small polarons (SPs) are known to exist in most important transition metal oxides; however, the nature of small polaron formation remains enigmatic, and a fundamental understanding of how SPs impact the intrinsic electronic structure and optical properties of these materials is largely lacking. In this work, we employ first-principles calculations to investigate SP formation in Co3 O4, a highly promising material for a wide range of emerging energy applications, and we resolve the conflicting findings that have been reported on the electronic structure of the system. We confirm that the intrinsic band gap of Co3 O4 is 1.6 eV, and we show that the formation of small hole polarons significantly influences the optical absorption spectra, leading to a 0.8 eV transition that is often misinterpreted as the band edge that defines the fundamental gap. In addition, we discuss how uniaxial strain can be utilized to probe the Jahn-Teller distortion of SP states and, in turn, effect their optical transitions. Beyond Co3 O4, our study suggests a general roadmap for establishing a first-principles computational approach that can simultaneously achieve an accurate description of SP states, electronic band structure, and optical transitions of polaronic magnetic oxides.},
doi = {10.1103/physrevmaterials.3.102401},
journal = {Physical Review Materials},
number = 10,
volume = 3,
place = {United States},
year = {Mon Oct 14 00:00:00 EDT 2019},
month = {Mon Oct 14 00:00:00 EDT 2019}
}
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