Effects of Bond Strength on the Electronic Structure and Thermoelectric Properties of β‐VA Monolayers (Sb, As, and P)

Abstract First‐principles calculation and Boltzmann transport theory have been combined to comparatively investigate the integration of Crystal Orbital Hamilton Populations (−ICOHP), band structures, phonon spectrums, lattice thermal conductivities, electronic transport properties, Seebeck coefficients, and thermoelectric figure of merits of β‐VA monolayers (Sb, As, and P). Calculations reveal that the thermoelectric properties increase with the decrease of the bond strength, which should be mainly due to the lower lattice thermal conductivity, suitable band gap, and weakened coupling of electrons and phonons. It is also found that the ZT value of the β‐Sb monolayer for the electronic along the x direction is the best among the β‐VA monolayers. Furthermore, the origin of the lowest lattice thermal conductivity of the β‐Sb monolayer in the β‐VA monolayers (Sb, As, and P) may be attributed to the more phonon scattering channels (P₃) and the lower phonon velocity (v).The derived results are in good agreement with other theoretical results in the literature, and could provide a deep understanding of thermoelectric properties of the β‐VA monolayer materials.