Band engineering of double-wall Mo-based hybrid nanotubes

Abstract

Hybrid transition-metal dichalcogenides (TMDs) with different chalcogens on each side (X-TM-Y ) have attracted attention because of their unique properties. Nanotubes based on hybrid TMD materials have advantages in flexibility over conventional TMD nanotubes. Here we predict the wide band gap tunability of hybrid TMD double-wall nanotubes (DWNTs) from metal to semiconductor. Using density-function theory (DFT) with HSE06 hybrid functional, we find that the electronic property of X-Mo-Y DWNTs (X = O and S, inside a tube; Y = S and Se, outside a tube) depends both on electronegativity difference and diameter difference. If there is no difference in electron negativity between inner atoms (X) of outer tube and outer atoms (Y ) of inner tube, the band gap of DWNTs is the same as that of the inner one. If there is a significant electronegativity difference, the electronic property of the DWNTs ranges from metallic to semiconducting, depending on the diameter differences. Our results provide alternative ways for the band gap engineering of TMD nanotubes.

Prediction of structured void-containing 1T-PtTe2 monolayer with potential catalytic activity for hydrogen evolution reaction*

“…To extend 2D materials' potential and to widen their applications, an advanced method is engineering pristine structures at atomic scales. [21][22][23][24] In fact, engineering surface atoms is a promising way to design catalysts for hydrogen evolution reaction (HER) in TMDs. [25][26][27][28][29][30][31] Except for the catalytic performance at the edges, [32,33] an inert basal plane of monolayer MoS 2 could further be used as HER catalysis by introducing sulfur vacancies or strain.…”

Strain engineering of Zeeman and Rashba effects in transition metal dichalcogenide nanotubes and their Janus variants: an ab initio study

“…TMD nanotubes and their Janus variants demonstrate varying electronic properties, ranging from semiconducting [6][7][8][9][10] to metallic [10][11][12] to superconducting [13,14]. Notably, these properties can be tuned/engineered by a number of mechanisms, including mechanical deformation Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence.…”