First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3-δ (A = La, Sr; B = Cr, Mn) perovskites
ABO3-δ perovskites are utilized in many applications including optical gas sensing for energy systems. Understanding the opto-electronic properties allows rational selection of the perovskite-based sensors from a diverse family of ABO3-δ perovskites, associated with the choices of A and B cations and range of oxygen concentrations. Herein, we assess the impact of oxygen vacancies on the electronic structure and optical response of pristine and oxygen-vacant ABO3-δ (A = La, Sr; B = Cr, Mn) perovskites via first-principles calculations. The endothermic formation energy for oxygen vacancies shows that the generation of ABO3-δ defect structures is thermodynamically possible. LaCrO3 and LaMnO3 have direct and indirect ground-state band gaps, respectively, whereas SrCrO3 and SrMnO3 are metallic. In the presence of an oxygen mono-vacancy, however, the band gap decreases in LaCrO3-δ and vanishes in LaMnO3-δ. In contrast to the decrease in the band gaps, the oxygen vacancies in ABO3-δ are found to increase optical absorption in the visible to near-infrared wavelength regime, and thus lower the onset energy of absorption compared with the pristine materials. Our assessments emphasize the role of the oxygen vacancy, or other possible oxygen non-stoichiometry defects, in perovskite oxides with respect to the opto-electronic performance parameters that are of interest for optical gas sensors for energy generation process environments.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2020 |
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| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:22 |
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| Enthalten in: |
Physical chemistry chemical physics : PCCP - 22(2020), 46 vom: 07. Dez., Seite 27163-27172 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Park, Jongwoo [VerfasserIn] |
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| Links: |
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| Themen: |
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| Anmerkungen: |
Date Revised 09.12.2020 published: Print Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1039/d0cp05445c |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM317930397 |
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| 245 | 1 | 0 | |a First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3-δ (A = La, Sr; B = Cr, Mn) perovskites |
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| 520 | |a ABO3-δ perovskites are utilized in many applications including optical gas sensing for energy systems. Understanding the opto-electronic properties allows rational selection of the perovskite-based sensors from a diverse family of ABO3-δ perovskites, associated with the choices of A and B cations and range of oxygen concentrations. Herein, we assess the impact of oxygen vacancies on the electronic structure and optical response of pristine and oxygen-vacant ABO3-δ (A = La, Sr; B = Cr, Mn) perovskites via first-principles calculations. The endothermic formation energy for oxygen vacancies shows that the generation of ABO3-δ defect structures is thermodynamically possible. LaCrO3 and LaMnO3 have direct and indirect ground-state band gaps, respectively, whereas SrCrO3 and SrMnO3 are metallic. In the presence of an oxygen mono-vacancy, however, the band gap decreases in LaCrO3-δ and vanishes in LaMnO3-δ. In contrast to the decrease in the band gaps, the oxygen vacancies in ABO3-δ are found to increase optical absorption in the visible to near-infrared wavelength regime, and thus lower the onset energy of absorption compared with the pristine materials. Our assessments emphasize the role of the oxygen vacancy, or other possible oxygen non-stoichiometry defects, in perovskite oxides with respect to the opto-electronic performance parameters that are of interest for optical gas sensors for energy generation process environments | ||
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| 700 | 1 | |a Chorpening, Benjamin |e verfasserin |4 aut | |
| 700 | 1 | |a Duan, Yuhua |e verfasserin |4 aut | |
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