The absolute electronegativity of the calculated G-C3N4 is 6.83, while the one given in the literature is 4.73, which puzzled me；In addition, how to determine the absolute electronegativity of the doped system?
by using CB= (electron negetivity)-4.5-1/2Eg and VB= (electron negetivity)-4.5+1/2Eg
You can use UV photoelectron spectroscopy and electrochemical techniques (e.g. Inorganica Chimica Acta 361 (2008) 684) if you want to measure these quantities in a liquid. It is important always to consider the environment that might affect the surface Fermi level position. For further details you should describe in more detail your material system.
Thank you for your answer, but I still have some questions，For example, the electronegativity of element C in C3N4 is 6.27 and that of element N is 7.30, then the absolute electronegativity of the material =(6.27^3*7.30^4)^(1/7)= 6.83 instead of the experimental 4.73. Which absolute electronegativity value should I choose to calculate the position of valence band and conduction band?@Hadi Jabbar Alagealy
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