Investigation of the structural properties of silicene nanoribbons by molecular dynamics simulations

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Tezin Türü: Yüksek Lisans

Tezin Yürütüldüğü Kurum: Orta Doğu Teknik Üniversitesi, Mühendislik Fakültesi, Metalurji ve Malzeme Mühendisliği Bölümü, Türkiye

Tezin Onay Tarihi: 2012

Öğrenci: ALPER İNCE

Eş Danışman: MEHMET KADRİ AYDINOL, ŞAKİR ERKOÇ

Özet:

With the emergence of nanotechnology, mankind has obtained the capability to manipulate materials at nanoscale and this led to the invention of a new group of novel materials like carbon nanotubes, graphene and quantum nanodots. Silicene nanoribbons (SiNRs) are one of the newest members of this nanomaterial family which has been synthesized very recently by deposition on silver substrates. A SiNR sheet is made up of a layer of two dimensional honeycomb structure solely composed of silicon atoms. In this thesis, structural and mechanical properties of SiNR are being investigated with the help of classical empirical molecular dynamics simulation technique. In the first part of this thesis, structural properties of SiNR sheets have been investigated. This investigation has been carried out by performing classical molecular dynamics simulations using atomistic many-body potential energy functions at many different SiNR sheet lengths and widths, at low and room temperatures with and without periodic boundaries. It has been found that SiNR sheets do not have perfectly flat honeycomb geometry. It has also been found that finite length models are more likely to form tubular structures resembling distorted silicon nanotubes at room temperature. In the second part of this thesis, mechanical properties of SiNRs have been investigated. Mechanical properties of silicene nanoribbons of varying width have been investigated under 5% and 10% uniaxial strain via classical Molecular-Dynamics simulations at 1 K° and 300 K° temperatures by the aid of atomistic many-body potential energy functions. It has been found that under strain, SiNRs show such material properties: they are very ductile, they have considerable toughness and despite their low elasticity, they have a very long plastic range before fragmentation.