From Layers to Nanotubes: Transition Metal Disulfides TMS2

Abstract

MoS2 and WS2 layered transition-metal dichalcogenides are indirect band gap semiconductors in their bulk forms. Thinned to a monolayer, they undergo a transition and become direct band gap materials. Layered structures of that kind can be folded to form nanotubes. We present here the electronic structure comparison between bulk, monolayered and tubular forms of transition metal disulfides using first-principle calculations. Our results show that armchair nanotubes remain indirect gap semiconductors, similar to the bulk system, while the zigzag nanotubes, like a monolayer, are direct gap materials, what suggests interesting potential applications in optoelectronics.

published in EPJ B, 9 pages, 8 figures

References in corpus (5)

• Atomically thin MoS2: A new direct-gap semiconductor
• How does quantum confinement influence the electronic structure of transition metal sulfides TmS2
• Elastic Properties of C and BxCyNz Composite Nanotubes
• Visibility of dichalcogenide nanolayers
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• Curvature-Controlled Band Alignment Transitions in 1D van der Waals Heterostructures
• Flexoelectric radial polarization of single-walled nanotubes from first-principles
• Torsional strain engineering of transition metal dichalcogenide nanotubes: An ab initio study
• Indirect-to-direct band gap crossover of single walled MoS${}_2$ nanotubes
• Understanding the large shift photocurrent of WS${}_2$ nanotubes: A comparative analysis with monolayers
• Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates
• Finger-gate manipulated quantum transport in Dirac materials
• Magnetic control of Goos-Hänchen shifts and group delay time in monolayer WSe${}_2$