1) I want to calculate the E(CB) and E(VB) for S- and P-doped g-C3N4.
E(CB)= x-Ee-0.5Eg
x= The absolute electronegativity of S-g-C3N4 or P-g-C3N4.
How can I calculate x for S-g-C3N4 and P-g-C3N4?
2) Can I consider that band gap= HOMO-LUMO gap
HOMO-LUMO gap was calculateded by using Gaussian 09 package.
Ravi Kumar
Dear Elnaz,
You can read the J. Phys. Chem. C 2012, 116, 23485−23493 in which the way of calculating the absolute electronegativity is given and also read the 2003 paper (J. Phys. Chem. B 2003, 107, 1798-1803) which is reference 47 of previous paper.
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Fayyaz Mehdipour
How can I calculate the absolute electronegativity of the O (oxygen) doped g-C3N4?
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