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The tetragonal kesterite crystal structure of CZTS (left) with the corresponding cation ordering (right). The formal cation charge states around each sulfur are shown, which obey the octet rule ( around each S atom).
The calculated polyhedron (bottom panel) of the chemical potential region where CZTS is stable against formation of four elements and six competitive compounds. The plane at is also shown (top panel), where the allowed chemical potential region (black) are bounded by SnS (green line), ZnS (blue line), CuS (red line), and (navy line). All the energies are in electron volts. Point shows the region near which all intrinsic defects have positive formation energies.
Formation energy of intrinsic defects as a function of the Fermi energy at point . The defect charge state determines the slope of the line, and the turning points represent the transition energy levels between different charge states for a given defect.
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