- Conference date: 3–7 December 2012
- Location: Indian Institute of Technology, Bombay, Mumbai, India
Using first-principles calculations, we propose to enhance the dispersion of the top of valence band at high-symmetry points by selective introduction of chalcogen (Ch) impurities at oxygen site. As ab-plane hole mobility of is large enough to support a band-conduction model over a polaronic one at room temperature [M. S. Lee et al. Appl. Phys. Lett. 79, 2029, (2001); J. Tate et al. Phys. Rev. B 80, 165206, (2009)], we examine its electronic and optical properties normal to c-axis. Intrinsic indirectness of energy-gap at Γ-point can be effectively removed along with substantial increase in density of states near Fermi level (EF ) upon Ch addition. This can be attributed to S 2p-Cu 3d interaction just at or below EF , which should result in significantly improved carrier mobility and conductivity profile for this important p-type TCO.
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