Nikolaos Moutzouris

A ComputationalStudy on Type-I Sn Clathrateswith Inorganic and Organic Guests

Abstract Semiconducting clathrates are a class of inclusion compounds where monatomic cations or anions are encapsulated in a framework made mainly of Si, Ge, Sn, and Sb atoms. In this study, we use density functional theory (DFT) computations to investigate a series of type-I cl...