Journal
APPLIED PHYSICS LETTERS
Volume 105, Issue 20, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4901939
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Funding
- AFOSR through MURI [FA9550-12-1-0038]
- National Science Foundation (NSF) [ECCS-0954621]
- Kwanjeong Scholarship
- National Science Foundation CAREER award [DMR-1254314]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Direct For Mathematical & Physical Scien [1254314] Funding Source: National Science Foundation
- Division Of Materials Research [1254314] Funding Source: National Science Foundation
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Tantalum pentoxide (Ta2O5) is extensively studied for its attractive properties in dielectric films, anti-reflection coatings, and resistive switching memory. Although various crystalline structures of tantalum pentoxide have been reported, its structural, electronic, and optical properties still remain a subject of research. We investigate the electronic and optical properties of crystalline and amorphous Ta2O5 structures using first-principles calculations based on density functional theory and the GW method. The calculated band gaps of the crystalline structures are too small to explain the experimental measurements, but the amorphous structure exhibits a strong exciton binding energy and an optical band gap (similar to 4 eV) in agreement with experiment. We determine the atomic orbitals that constitute the conduction band for each polymorph and analyze the dependence of the band gap on the atomic geometry. Our results establish the connection between the underlying structure and the electronic and optical properties of Ta2O5. (C) 2014 AIP Publishing LLC.
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