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Recent studies indicated the interesting metal-to-semiconductor transitionwhen layered bulk GeP3 and SnP3 are restricted to the monolayer or bilayer, andSnP3 monolayer has been predicted to possess high carrier mobility andpromising thermoelectric performance. Here, we investigate the biaxial straineffect on the electronic and thermoelectric properties of SnP3 monolayer. Ourfirst-principles calculations combined with Boltzmann transport theory indicatethat SnP3 monolayer has the pudding-mold-type valence band structure, givingrise to a large p-type Seebeck coefficient and a high p-type power factor. Thecompressive biaxial strain can decrease the energy gap and result in themetallicity. In contrast, the tensile biaxial strain increases the energy gap,and increases the n-type Seebeck coefficient and decreases the n-typeelectrical conductivity. Although the lattice thermal conductivity becomeslarger at a tensile biaxial strain due to the increased maximum frequency ofthe acoustic phonon modes and the increased phonon group velocity, it is stilllow, only e.g. 3.1 W/(mK) at room temperature with the 6% tensile biaxialstrain. Therefore, SnP3 monolayer is a good thermoelectric material with lowlattice thermal conductivity even at the 6% tensile strain, and the tensilestrain is beneficial to the increase of the n-type Seebeck coefficient.

Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP$_3$ monolayer