First-principles study of direct and indirect optical absorption in BaSnO3
Abstract
We report first-principles results for the electronic structure and the optical absorption of perovskite BaSnO3 (BSO). BSO has an indirect fundamental gap, and hence, both direct and indirect transitions need to be examined. We assess direct absorption by calculations of the dipole matrix elements. The phonon-assisted indirect absorption spectrum at room temperature is calculated using a quasiclassical approach. Our analysis provides important insights into the optical properties of BSO and addresses several inconsistencies in the results of optical absorption experiments. We shed light on the variety of bandgap values that have been previously reported, concluding that the indirect gap is 2.98 eV and the direct gap is 3.46 eV.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Feb 05, 2018
- Source ID
- 10.1063/1.5013641
Entities
People
- Chris G. Van de Walle
- Hartwin Peelaers
- Karthik Krishnaswamy
- Youngho Kang
Organizations
- National Science Foundation
- Office of Naval Research