Effects of the Cu off-stoichiometry on transport properties of wide gap p -type semiconductor, layered oxysulfide LaCuSO

Layered oxysulfide LaCu_1-xSO (x = 0-0.03) was prepared to elucidate the effect of Cu off-stoichiometry on their electrical and thermal transport properties. Electrical resistivity drastically decreases down from ∼10⁵ Ω·cm to ∼10^-1 Ω·cm as a result of Cu deficiency (x = 0.01) at 300 K. Thermal conductivity of the samples at 300 K, which is dominated by lattice components, is estimated to be 2.3(3) Wm^-1K^-1. Stoichiometric LaCuSO has an optical band gap of 3.1 eV, while broad optical absorption at photon energies of approximately 2.1 eV was observed for Cu-deficient samples. Density functional theory calculation suggests that these broad absorption structures probably originate from the in-gap states generated by the sulfur vacancies created to compensate the charge imbalance due to Cu off-stoichiometry. These results clearly demonstrate that Cu deficiency plays a crucial role in determining the electrical transport properties of Cu-based p-type transparent semiconductors.