Abstract
The substitution of Ga or Cu by another element in the chalcopyrites Ga2Cu2X4 (with X=S or Se) could have important implications either for photovoltaic or spintronic applications. We present total energy spin-polarized density-functional calculations of the substituted chalcopyrite MxA2−xB2X4, with A and B equal to Ga or Cu, X=S and Se, and M=C, Si, Ge, Sn, V, Ir, Fe, Co, Ni, Rh, and Hg. The ionization levels, interesting for both spintronic and optoelectronic applications, are calculated and discussed. The donor and acceptor levels induced by substitutional M atoms are used to make predictions on the improvement in the optoelectronic performance. From these results, some doped chalcopyrites have an amphoteric behavior. In order to analyze the role of the deep gap levels in both the radiative and nonradiative processes, the dynamic acceptor and donor energies are obtained as a function of the inward and outward M-X displacements.
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