Density functional theory study on electronic and photocatalytic properties of orthorhombic AgInS2

Hydrostatic pressure effects on the electronic, optical, and photocatalytic properties of ribbon-like Bi2S3: A DFT study

“…Therefore in the lower external pressures the effective masses of electrons and holes are small, and photogenerated electrons and holes migrate rapidly. Therefore, the photogenerated carriers have a higher probability of reaching the surface and participate in the photocatalytic reaction, indicating a higher photocatalytic performance [36]. However, it should be recalled that production of electron-hole pair in a direct band gap semiconductors are easy but in the indirect band gap semiconductors electron must interacts with photon to gain energy, and with lattice vibration (phonon) to gain or lose momentum.…”

“…where E is the band-edge energy as a function of the wave vector k [36]. The effective masses of electrons and holes of ribbon-like Bi 2 S 3 at different applied external pressures are obtained from a parabolic fitting of the band dispersion around the CBM and VBM, respectively (see Table 2).…”

First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi2M4O9 (M = Al3+, Ga3+)

“…Therefore, the photo-generated electrons and holes in Bi2Al4O9 have more probability to reach the surface reaction sites within their life-time and participate in the photocatalytic reaction, indicating a higher photocatalytic performance of Bi2Al4O9. On the other hand, effective mass of electrons are lighter than holes for Bi2Al4O9 and Bi2Ga4O9, suggesting that electrons have higher probability to participate in the photocatalytic process with respect to photogenerated holes 39 . However, it should be mentioned that production of electron-hole pairs in a direct band gap semiconductor is easy but in the indirect band gap semiconductors electron must interacts with photon to gain energy, and with lattice vibration (phonon) to gain or lose momentum.…”

Visible-enhanced photocatalytic performance of CuWO4/WO3 hetero-structures: incorporation of plasmonic Ag nanostructures

“…Regarding the redox potentials of MB, the positions of electronic band edges of a semiconductor identify its ability to undergo photo-induced electron transfer to the species adsorbed on the surface of photocatalyst. We predicted band edge position of photocatalysts according to a semi-empirical technique proposed by Butler and Ginley [30,31]. Finally, the stability and reusability of the photocatalyst are very important for its practical applications.…”