Conduction band (CB) and valence band (VB) potentials of semiconductors are calculated using the following empirical equations:
ECB = χ – Ee – 0.5Eg (1)
EVB = ECB + Eg (2)
Where EVB and ECB are the VB and CB potentials, respectively. Moreover, Ee is the energy of free electrons vs. hydrogen (4.5 eV). Finally, χ is the electronegativity of semiconductor and it was calculated by the following equation:
χ = [x(A)ax(B)bx(C)c]1/(a+b+c) (3)
In which a, b, and c are the number of atoms in the compounds. For example, in the case of Cu2CoS4, the calculation procedure is as follows: