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In this work, the electronic properties of phosphorene nanoribbons withdifferent width and edge configurations are studied by using density functionaltheory. It is found that the armchair phosphorene nanoribbons aresemiconducting while the zigzag nanoribbons are metallic. The band gaps ofarmchair nanoribbons decrease monotonically with increasing ribbon width. Bypassivating the edge phosphorus atoms with hydrogen, the zigzag series alsobecome semiconducting, while the armchair series exhibit a larger band gap thantheir pristine counterpart. The electronic transport properties of thesephosphorene nanoribbons are then investigated using Boltzmann theory andrelaxation time approximation. We find that all the semiconducting nanoribbonsexhibit very large values of Seebeck coefficient and can be further enhanced byhydrogen passivation at the edge. Taking armchair nanoribbon with width N=7 asan example, we calculate the lattice thermal conductivity with the help ofphonon Boltzmann transport equation. Due to significantly enhanced Seebeckcoefficient and decreased thermal conductivity, the phosphorene nanoribbonexhibit a very high figure of merit (ZT value) of 4.0 at room temperature,which suggests its appealing thermoelectric applications.

Phosphorene nanoribbon as a promising candidate for thermoelectric applications