Electronic structure and electrical transport properties of MoS2 single-walled nanotubes based on first principles

Abstract

The work theoretically calculated the electronic structure and electrical transport properties of two configurations of single-walled MoS2 nanotubes: armchair nanotubes (ANTs) and zigzag nanotubes (ZNTs) based on the density functional theory and Boltzmann transport method. ANTs have an indirect one. while ZNTs have a direct bandgap structure. The Seebeck coefficient ([Formula: see text]), electrical conductivity ([Formula: see text] and power factor ([Formula: see text] were calculated as a function of carrier concentration, chemical potential and temperature using the Boltzmann transport method. The calculated power factor ([Formula: see text]) indicates that the most promising electronic properties were exhibited by [Formula: see text]-type ANTs and [Formula: see text]-type ZNTs. The [Formula: see text] of narrow bandgap (6, 6) (7, 7) (8, 8) semiconductors reached [Formula: see text], [Formula: see text] and [Formula: see text]WK[Formula: see text]m[Formula: see text] at room-temperature, respectively. (7, 7) nanotube have a maximum power factor of [Formula: see text]WK[Formula: see text]m[Formula: see text] at 950 K, and the maximum power factor of ANTs is almost twice that of ZNTs.