Enhanced figure of merit in two-dimensional ZrNiSn nanosheets for thermoelectric applications.

A novel two-dimensional (2D) half-Heuslerfor thermoelectric applications was designed from bulk half-Heusler ZrNiSn through first-principles calculation. Investigation of bulk half-Heusler and 2D nanosheet ZrNiSn was performed with the Quantum Espresso code based on a density functional theory plane wave basis set. Electronic band structure and density of states calculations were used to study the confinement effects.