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@article{PORTUGAL2023102486,

title = {Composition-dependent photocatalytic activity and high-mobility carrier gas in NaTaO3/BaBiO3 heterojunctions},

author = {Guilherme Ribeiro Portugal and Rodrigo Mantovani Ronchi and Sydney Ferreira Santos and Jeverson Teodoro Arantes},

url = {https://www.sciencedirect.com/science/article/pii/S2468023022007453},

doi = {https://doi.org/10.1016/j.surfin.2022.102486},

issn = {2468-0230},

year  = {2023},

date = {2023-01-01},

journal = {Surfaces and Interfaces},

volume = {36},

pages = {102486},

abstract = {Perovskite oxide heterostructures have been extensively investigated for their excellent nanoelectronics and photocatalytic properties. Herein, the general features of monoclinic (001) NaTaO3/BaBiO3 heterojunctions are theoretically investigated, exploring how the interface creation affects their physicochemical properties. Density functional theory results reveal that a superlattice with 24 wt.% of BaBiO3 displays a typically desired electronic structure for photocatalytic reactions, with an intermediate band gap and highly dispersive energy levels. Hybrid functional calculations provide a band gap of 1.85 eV, with optical absorption peaks inside the visible light spectrum and band-edge potentials better aligned with water splitting levels when compared with the pristine NaTaO3 phase. Upon increasing the number of BaBiO3 layers a semiconductor-to-metal transition is observed and described based on electrostatic and polarization arguments, leading to the formation of a high-mobility two-dimensional electron gas (2DEG) at the interface. The presented results highlight the importance of such nanojunctions not only for photocatalytic but also for nanoelectronics applications.},

keywords = {BaBiO, DFT, Heterojunction, Interface, NaTaO, Perovskite},

pubstate = {published},

tppubtype = {article}

}