Nanostructured Thermoelectric: Phonon Glass, Electron Crystal (2D)

Thermoelectric performance is capped by one uncomfortable fact: the same free carriers that conduct electricity also conduct a share of the heat, and the crystal lattice conducts the rest. This 2D simulator renders a nanostructured thermoelectric crystal — host lattice atoms, heavy "rattler" guest atoms in cage voids, and grain boundaries between crystallites — and fires real heat-carrying phonons and charge-carrying electrons through it as independent random walkers. Phonon and electron mean free paths are combined with Matthiessen's rule from boundary scattering, rattler scattering and temperature-dependent Umklapp scattering, then converted through the Wiedemann-Franz law and the Pisarenko doping relation into a live lattice thermal conductivity, electrical conductivity and ZT figure of merit — benchmarked live against a pristine, defect-free baseline so the phonon-glass/electron-crystal payoff of nanostructuring is directly visible.