Polysilanes as semiconductors.

Half-Heusler semiconductors as piezoelectrics.

We use a first-principles rational-design approach to demonstrate the potential of semiconducting half-Heusler compounds as a previously unrecognized class of piezoelectric materials. We perform a high-throughput scan of a large number of compounds, testing for insulating character and calculating structural, dielectric, and piezoelectric properties. Our results provide guidance for the experim...

Orthorhombic ABC semiconductors as antiferroelectrics.

We use a first-principles rational-design approach to identify a previously unrecognized class of antiferroelectric materials in the Pnma MgSrSi structure type. The MgSrSi structure type can be described in terms of antipolar distortions of the nonpolar P6(3)/mmc ZrBeSi structure type, and we find many members of this structure type are close in energy to the related polar P6(3)mc LiGaGe struct...

Hexagonal ABC semiconductors as ferroelectrics.

We use a first-principles rational-design approach to identify a previously unrecognized class of ferroelectric materials in the P6(3)mc LiGaGe structure type. We calculate structural parameters, polarization, and ferroelectric well depths both for reported and as-yet hypothetical representatives of this class. Our results provide guidance for the experimental realization and further investigat...

Electroreductive Synthesis of Polysilanes with Ordered Sequences

In contrast to the growing interest with the polysilane, the method of preparation hitherto known is highly limited. So far, the almost only practical method is the condensation of organodichlorosilane with alkali metal (Wurtz type condensation). This method, however, requires drastic reaction conditions and hence, is very much limited in the type of substituent that is allowed to be located on...

Electropolymerization of Polysilanes with Functional Groups