Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradation
In this paper, we have presented a computational study on the crystal structures, electronic, and optical properties of the titanyl phosphate family (ATiOPO _4 , where A = H, Li, Na, K, Rb, Fr, NH _4 and Ag). The lattice parameters and bandgaps were calculated with the Perdew-Burke-Ernzerhof (PBE),...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/ab8338 |