Can any one help me to calculate Valence and conduction Band position versus O2/H2O and NHE potential respectively according to the photoelectrocatalyst?
Maybe you can find some information from this paper
J. Mater. Chem., 2005, 15, 4246–4251
Correlation of crystal structures and electronic structures and photocatalytic properties of the W-containing oxides
In addition to the previous comments, you can use DRS, XPS, UVP, cyclic voltammetry, DFT simulation, etc. DRS can only give you band gap value. XPS gives you VB position. UVP and cyclic voltammetry can give you band gap and CB/VB position. DFT gives you theoretical band gap and CB/VB position. Mott-Schottky plots can also give you the position of the flat band potentials.
I searched and have found one approach to theoretically calculate the edge of band potentials material by using the following equation:
Evb = χ - Ee+0.5Eg
Ecb = Evb + Eg
Evb and Ecb are the valence and conduction band edge potentials respectively,
χ is the absolute electronegativity
Ee =- 4.5 eV
Eg band gap energy ofmaterial.
How to calculate X of my material formulated as A1-xB1-xCxO3?
All the other methods are theoretical except Mott-Schottky analysis. It also tells you the nature of the semiconductor as well.
Dear Abdellah Benzaouak
For calculation of VB and CB energies, please refer to my recently published papers.
1) Journal of Colloid and Interface Science 465 (2016) 83–92.
2) RSC Adv., 2016, 6, 2402–2413.
3) Journal of Colloid and Interface Science 461 (2016) 144–153.
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