Band structure engineering, optical, transport, and photocatalytic properties of pristine and doped Nb3O7(OH): a systematic DFT study

Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily. This study presents a systematic analysis of pristine and doped Nb3O7(OH) based on recent developments in related research. The current study summarizes the modeling approach and computationally used techniques for doped Nb3O7(OH) based photocatalysts, focusing on their structural properties, defects engineering, and band structure engineering. This study demonstrates that the Trans-Blaha modified Becke-Johnson approximation (TB-mBJ) is an effective approach for optoelectronic properties of pristine and Ta/Sb-doped Nb3O7(OH). The generalized gradient approximation is used for structure optimization of all systems studied. Spin-orbit (SO) coupling is also applied to deal with the Ta f orbital and Sb d orbital in the Ta/Sb-doped systems. Doping shifts the energetic band positions and relocates the Fermi level i.e. both the valence band maximum and the conduction band minimum are relocated, decreasing the band gap from 1.7 eV (pristine), to 1.266 eV (Ta-doped)/1.203 eV (Sb-doped). The band structures of pristine and doped systems reflect direct band behavior. Investigation of the partial density of states reveals that the O p orbital and Nb d/Ta d/Sb-d orbitals contributed to the valence and conduction bands, respectively. Optical properties like real and imaginary components of the dielectric function, reflectivity, and electron energy loss function are calculated using the OPTIC program implemented in the WIEN2k code. Moreover, doped systems shift the optical threshold to the visible region. Transport properties like effective mass and electrical conductivity are calculated, reflecting that the mobility of charge carriers increases with the doping of Ta/Sb atoms. The reduction in the band gap and red-shift in the optical properties of the Ta/Sb-doped Nb3O7(OH) to the visible region suggest their promising potential for photocatalytic activity and photoelectrochemical solar cells.