Nanomaterials provide
unique promise to thermoelectric energy conversion
owing to their possible phonon confinement and reduced thermal conductivity.
These effects can, in particular, occur in nanoribbons upon edge-engineering.
Here, we study graphene, boron nitride, and silicene chevron nanoribbons
(CNRs) because of their high edge-length to surface area ratio to
assess phonon boundary scattering effects on improving the thermoelectric
figure of merit (ZT). The ab initio based nonequilibrium
Green’s function method is utilized to calculate quantum electronic
and phononic thermal conductance, electrical conductance, and Seebeck
coefficient. Our results show that, compared to straight nanoribbons, ZT in CNRs is systematically enhanced. Detailed contributions
to CNRs’ ZT for different geometries and materials
are analyzed, in particular, separation of electrical and electron-contributed
thermal conductance versus chemical potential. Taking the corresponding
recent fabrications into account, edge-engineering of nanoribbons
is shown to provide a possible strategy for achieving competitive
thermoelectric energy conversion.