Mn incorporation in CuInS2 chalcopyrites: Structure, magnetism and optical properties

Title Mn incorporation in CuInS2 chalcopyrites: Structure, magnetism and optical properties
Author: Yao, Jinlei; Rudyk, Brent W; Brunetta, Carl D; Knorr, Kathyrn B; Figore, Heather A; Mar, Arthur & Aitken, Jennifer A
Materials Chemistry and Physics, 2012
2012
http://www.sciencedirect.com/science/article/pii/S0254058412006244
More details: The Mn-substituted CuInS2 compounds (CuIn1?��xMnxS2 with x?�0?��0.20 and Cu1?��yMnyInS2 with y?�0.05?��0.10) were synthesized using high-temperature solid?��state reactions. Single-phase materials with the chalcopyrite structure persist with up to 10\% of the Cu/In sites being replaced with Mn. The introduction of manganese results in a linear expansion of the lattice parameters as a function of Mn concentration, following Vegard's law. Rietveld refinements on a combination of X-ray and neutron powder diffraction data reveal a site preference of Mn for the In site under In-poor conditions and the existence of cation anti-site occupation, CuIn and InCu. The Mn substitution increases the anion displacement, accentuating the cation-anion bond length mismatch. The greater variance in the bond alternation and the addition of Mn d?��S p hybridization near the Fermi level result in a decrease in the bandgap by ?�?0.1?�eV. The CuInS2:Mn compounds display paramagnetic behavior with short-range antiferromagnetic interactions. X-ray photoelectron spectroscopy suggests the presence of Cu+, Mn2+, and In3+ in the samples. Chalcopyrite,Diamond-like semiconductor,Dilute magnetic semiconductor,Photovoltaic,Solar cell,\{CISU\}