Electronic and defect structure of CuSCN

摘要: Copper thiocyanate (CuSCN) is a candidate as transparent solid p-type conductor for optoelectronic and photovoltaic applications, such solar cells. We calculate the band structure, bonding characteristics, basic native defect configurations of hexagonal β-CuSCN. β-CuSCN predicted to be an indirect-gap semiconductor with unusual orbital character: although highest valence bands have expected character Cu 3d levels hybridized S 3p states, conduction minimum (at K point Brillouin zone) has mostly cyanide antibonding character. This quasi-molecular results in some properties, including that electron effective masses are comparable or even larger than hole masses. Calculated match well spectrum thin film CuSCN, optical absorption measurements do not conclusively confirm indirect nature lowest transitions. The dominant this materia...