T. Yamamoto et H. Katayamayoshida, CONTROL OF VALENCE STATES BY A CODOPING METHOD IN CUINS2, Solar energy materials and solar cells, 49(1-4), 1997, pp. 391-397
We deviate the valence and conduction band energies of stoichiometric
CuInS2 crystals based on ab initio electronic band structure calculati
ons using the augmented spherical wave (ASW) method and discuss that a
t low doping levels, the Madelung energy isa good intrinsic parameter
for stabilization of p-or n-type doped CuInS2 crystals. We find that P
and Sb atoms are eminently suitable dopants substituted for S atoms f
or p-type doped CuInS2 crystals with lower resistivity from both the c
haracter of electronic states around E-F and the Madelung energy. A cl
oser study of the nature of chemical bonds of CuInS2 crystals using fi
rst-principles band structure calculation method reveals that In with
polyvalence codoping for p-type CuInS2 doped with P results in a decre
ase of the Madelung energy compared with CuIrS2:P, to be an effective
method for stabilizing of its ionic charge distributions.