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Crystal structure of represented by a ball and stick model. Red, blue, and yellow balls correspond to Cs atom, Hg atom, and S atom, respectively. The location marked by A indicates the largest empty space of , which can accommodate an interstitial defect.
Calculated ranges of chemical potential in the thermodynamic stability of . The grey shaded region represents the possible ranges of the chemical potentials. The chemical potential of Cs () changes along the x-axis and the chemical potential of Hg () changes along the y-axis. The chemical potential of S (), which changes along the z-axis, is not shown here. Instead, the contour of is denoted by black dotted lines for , −0.22 eV, and −0.45 eV. The Cs-rich/S-poor limit and the Cs-poor/S-rich limit are denoted by red and blue dots, respectively.
Calculated formation energies of 12 native defects in as a function of the Fermi level, . (a) Formation energies of defects in the Cs-rich/S-poor limit and (b) formation energies of defects in the Cs-poor/S-rich limit. is set as the valence band maximum. Each defect type is denoted in the legend at the bottom. The vertical dotted line in each panel represents the equilibrium at the growth temperature .
The calculated concentrations of defects and carrier densities as a function of the chemical potentials in the thermodynamic stability presented in Fig. 2; (a) and (b) present the concentrations of , and at growth temperatures ; (c) and (d) show the net carrier densities N at with defects which forms at and 900 K.
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