Comparative Study of Thermoelectric Performance in InP3 and SnP3 Monolayers: Role of Electronic Structure and Lattice Dynamics

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We conduct a detailed comparative investigation of the structural, electronic and thermal transport properties of monolayer InP3 and SnP3 based on first-principles calculations combined with Boltzmann transport theory. Both systems exhibit indirect semiconducting behaviour, however, their distinct electronic dispersion led to markedly different transport responses. InP3 displays a pronounced DOS enhancement near the valence band maximum, which yields a larger Seebeck coefficient, thereby favouring p-type thermoelectric performance. Conversely, SnP3 shows a higher DOS near the conduction band edge and intrinsically larger carrier concentration, resulting in significantly enhanced electrical conductivity. Additionally, notable phonon softening and bonding heterogeneity in SnP3 suppress the lattice thermal conductivity, further improving thermoelectric efficiency. As a result, SnP3 achieves a superior p-type figure of merit, reaching ZT ≈ 0.74 at 600 K, whereas InP3 exhibits comparatively improved n-type performance due to its higher Seebeck coefficient. These results highlight the role of band-edge DOS engineering and phonon softening in optimizing thermoelectric behaviour in two-dimensional triphosphides.

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