Stability and electronic properties of CuAlO₂ (112−0) surfaces

We have studied the stability and electronic properties of CuAlO₂ (112−0) surfaces using the first-principles calculations. The structural parameters, band structures, surface energies, work functions, densities of states and charge densities of CuAlO₂ (112−0) surfaces have been investigated. The calculated results show that five layers are needed to maintain convergence. After the formation of surfaces, the bandgaps of stable surfaces decrease, the covalency between Cu and O atoms in surfaces increases, and the positive charge layer in the fisrt layer appears.