Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials.

Blair Tuttle,Sokrates Pantelides,Saeed Alhassan

doi:10.3390/nano7050115

Blair Tuttle, Sokrates Pantelides + Show 1 more

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https://doi.org/10.3390/nano7050115

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Abstract

Exfoliation of multilayered materials has led to an abundance of new two-dimensional (2D) materials and to their fabrication by other means. These materials have shown exceptional promise for many applications. In a similar fashion, we can envision starting with crystalline polymeric (multichain) materials and exfoliate single-chain, one-dimensional (1D) materials that may also prove useful. We use electronic structure methods to elucidate the properties of such 1D materials: individual chains of chalcogens, of silicon dichalcogenides and of sulfur nitrides. The results indicate reasonable exfoliation energies in the case of polymeric three-dimensional (3D) materials. Quantum confinement effects lead to large band gaps and large exciton binding energies. The effects of strain are quantified and heterojunction band offsets are determined. Possible applications would entail 1D materials on 3D or 2D substrates.

Highlights

Thin films, including few atomic layers and monolayers, grown on substrates have been studied for decades using methods such as molecular beam epitaxy, pulsed laser deposition, or even simple oxidation
Where L is the periodic length of the one-dimensional material, U is the total energy of the material, and d = dx/L is the differential strain factor
Techniques for creating molecular-scale transistors from single nanotubes [38] and other similar advances motivates the search for single chain 1D materials that may be useful in such applications

Summary

Introduction

Thin films, including few atomic layers and monolayers, grown on substrates have been studied for decades using methods such as molecular beam epitaxy, pulsed laser deposition, or even simple oxidation. A breakthrough idea by Novoselov and Geim [1] in 2004 to exfoliate and study a monolayer from a layered material, namely graphite, led to the explosive growth of new research into two-dimensional (2D) materials, which includes free-standing monolayers, bilayers, etc., fabricated in a variety of ways, and monolayers and bilayers on substrates. Wires with nanometer scale diameters have been grown using Si [16], Se [17] and GaAsSb [18], to name a few. Sub-nanometer scale wires were sculpted from 2D monolayer transition-metal dichalcogenides [8]. Materials and devices made from single chain 1D systems are becoming realizable

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