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

• Published in: ChemNanoMat : chemistry of nanomaterials for energy, biology and more biology and more, 2022-06, Vol.8 (6), p.n/a
• Main Authors: Zhang, Shi Yang, Huang, Yong Liang, Wu, Chang Yi, Han, Jin Chen, Sun, Lei, Gong, Hao Ran
• Format: Article
• Language: English
• Subjects: Band structure; Phonon spectrum; The integration of Crystal Orbital Hamilton Populations (ICOHP); β-VA monolayer
• ISSN: 2199-692X; 2199-692X
• DOI: 10.1002/cnma.202100512

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. The figure of merit value (ZT) of the β‐Sb monolayer for the electron along the x direction is the best among the β‐VA monolayers (P, As, and Sb) along x and y orientation, which should be mainly due to the good band structure, suitable band gap, better phonon structure, the lower lattice thermal conductivity, and weakened coupling of electrons and phonons.