title: Role of lone-pair electrons in producing minimum thermal conductivity in nitrogen-group chalcogenide compounds.
abstract: Fully dense crystalline solids with extremely low lattice thermal conductivity (κ(L)) are of practical importance for applications including thermoelectric energy conversion and thermal barrier coatings. Here we show that lone-pair electrons can give rise to minimum κ(L) in chalcogenide compounds that contain a nominally trivalent group VA element. Electrostatic repulsion between the lone-pair electrons and neighboring chalcogen ions creates anharmonicity in the lattice, the strength of which is determined by the morphology of the lone-pair orbital and the coordination number of the group VA atom.
authors.affiliation: Department of Chemical Engineering and Materials Science Michigan State University East Lansing, Michigan 48824, USA.
authors.forename: Eric J
authors.initials: EJ
authors.lastname: Skoug
authors.forename: Donald T
authors.initials: DT
authors.lastname: Morelli