Investigation into thermoelectric properties of M (M=Hf, Zr) X2(X=S, Se, Te) nanotubes using first-principles calculation

• Published in: Solid state communications 2021-10, Vol.336, p.114289, Article 114289
• Main Authors: Abdollah, Haji Malekkheili, Mohammad, Yuonesi, Mojtaba, Yaghoubi, Alireza, Amani
• Format: Article
• Language: English
• Subjects: Nanotube; Thermoelectric; TMDs; Transition metal dichalcogenides
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2021.114289

This study investigates the electronic and thermoelectric properties of (5, 0) single-wall M (M = Hf, Zr) X2(X = S, Se, Te) nanotubes by using first-principles calculations and semi-classical Boltzmann theory. Effective mass (m∗), Deformation potential (DP), Stretching modulus (C) Relaxation time (τ) and mobility of charge carriers (μ), for each nanotube were calculated using the deformation potential theory. The tubes, possess indirect bandgap varying between 1.12 and 0.075 eV and it is found that band gap was reduced upon increasing the chalcogen atomic size. Electrical conductivity (σ), Seebeck coefficient (S), electronic thermal conductivity (κe) and electronic part of Figure of merit (ZT) as a function of doping level were obtained for each nanotube. Our systematic study can recommend that a good thermoelectric material with a high Seebeck coefficient and merits be chosen. •This study investigates the electronic and thermoelectric properties of (5, 0) single-wall M (M = Hf, Zr) X2(X = S, Se, Te) nanotubes by using first-principles calculations and semi-classical Boltzmann theory.•Effective mass (m∗), Deformation potential (DP), Stretching modulus (C) Relaxation time (τ) and mobility of charge carriers (μ), for each nanotube were calculated using the deformation potential theory.•The calculated values indicated high conductivity of HfX2 (X = S,Se,Te) and ZrSe2 nanotubes, resulting in an optimal figure of merit.•Electronic thermal conductivity of electron carriers in the ZrSe2 nanotube was higher than that in ZrS2 and ZrTe2.•The thermal conductivity of HfTe2 was slightly higher than those of HfS2 and HfSe2.