Combined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth titanate

Abstract

A combination of experimental and computational methods was applied to investigate the crystal structure and optoelectronic properties of the non-stoichiometric pyrochlore Bi2−xTi2O7−1.5x.

Determination of the electronic, dielectric, and optical properties of sillenite Bi12TiO20 and perovskite-like Bi4Ti3O12 materials from hybrid first-principle calculations

“…[7][8][9][10] Our choice of HSE06 was based on the previous reports of the widely used semiconductors in the fields of photocatalysis and photovoltaics, which showed high accuracy in predicting these photophysical properties compared with experimental data. [7][8][9][10][34][35][36] This result is distinctive from the small band gaps that were calculated using the standard PBE functional. 30,31,37 We emphasize here that our highly accurate characterization of these bismuth titanate compounds indicates that this material has remarkable photophysical properties, making it a promising material to be used in optoelectronic devices.…”

“…34 The consistency between the measured and calculated properties for this material encouraged us to apply this methodology to other bismuth titanate structures.…”

Determination of the Intrinsic Defect at the Origin of Poor H2 Evolution Performance of the Monoclinic BiVO4 Photocatalyst Using Density Functional Theory

“…The calculations were carried out using the Heyd-Scuseria-Ernzerhof (HSE06) functional, 35,36 which is well documented to give more accurate band gap values of semiconductors than standard GGA 24,[37][38][39] The spin-orbit-coupling (SOC) effect on the band gap was also taken into account by including relativistic effects on Bi. The 5d-electrons on Bi were not considered as valence electrons in Bi because they would not change the band gap and DOS characteristics as recently reported in the literature.…”

Enhancing Charge Carrier Lifetime in Metal Oxide Photoelectrodes through Mild Hydrogen Treatment

“…[ [50][51][52][74][75][76][77][78][79][80] However, our main focus on this study was to show the trend rather (relative difference) rather than giving absolute numbers. A systematic computational investigation of the impact of relevant self-intrinsic defects on the optoelectronic properties of BiVO4 at the HSE06 level of theory is indeed under progress and will be reported soon.…”