We’ve got a new publication with Mohsen Asle Zeem’s group in Scripta Materialia Unveiling the role of atomic defects on the electronic, mechanical and elemental diffusion properties in CuS.
Abstract: Effects of atomic defects on electronic properties, mechanical stability, and elemental diffusivity in CuS (or covellite) were investigated by first-principles calculations. The metallic CuS shows higher structural and mechanical stabilities compared to CuxS phases. Strong covalent bonds in pristine CuS restrict the self-diffusion of Cu and S atoms; however, different band orientations in presence of atomic vacancies result in a high degree of self-diffusion. Specially, sulfur vacancies play a prominent role in increasing the diffusion of both Cu and S. Calculated self-diffusion coefficients between 100 °C and 150 °C are of the order of 10−6 cm2/s, comparable to experiments.