Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor

Abstract

To study the possibility for silicene to be employed as a field-effect transistor (FET) pressure sensor, we explore the chemistry of monolayer and multilayered silicene focusing on the change in hybridization under pressure. Ab initio computations show that the effect of pressure depends greatly on the thickness of the silicene film, but also reveals the influence of real experimental conditions, where the pressure is not hydrostatic. For this purpose, we introduce anisotropic strain states. With pure uniaxial stress applied to silicene layers, a path for sp3 silicon to sp3d silicon is found, unlike with pure hydrostatic pressure. Even with mixed-mode stress (in-plane pressure half of the out-of-plane one), we find no such path. In addition to introducing our theoretical approach to study 2D materials, we show how the hybridization change of silicene under pressure makes it a good FET pressure sensor.

Functionalized few-layer silicene nanosheets: stability, elastic, structural, and electronic properties

“…20 These 2D binary systems are structurally similar to the pristine silicene bilayer since they are composed of two silicene sheets 50% doped with X atoms with covalent Si-Si bonds between neighboring layers. The 2D silicon-based materials have potential applications in several fields, such as energy storage systems, 19,21 field-effect transistor pressure sensors, 22 and spintronic, 20 optoelectronic, electronic, and topological electronic devices. [23][24][25][26][27] Considering the potential applications of FLS nanosheets, it is of great interest to understand the properties of distinct and diverse 2D silicon-based functionalized structures.…”

Electronic Properties of Functionalized Diamanes for Field-Emission Displays

“…Indeed, the Kohn–Sham (KS) electronic band structure together with GW approximation gap values allow us to understand the dependence of the work function on the functionalization type and thickness of diamanes. A subsequent study of electron population at the valence band maxima (VBM) within the framework of Bader theory , applied for 2D materials , enables us to understand the atomic contribution responsible for the conductivity, making clear the electronic transport behavior at the atomic level in view of the future development of 2D optoelectronic devices based on diamanes.…”

Study on pressure-induced isostructural phase transition and electrical transport properties of BiOBr

“…Pressure can regulate the physical properties of materials by changing their interatomic distances and electronic structures. [14][15][16][17] In 2015, Zhao et al discovered a pressure-induced isostructural phase transition (IPT) of BiOCl due to the redistribution of Bader charges between Bi, O, and Cl ions at 15.1 GPa suggesting that pressure can potentially regulate the electronic properties of BIOX materials. 18 However, no similar transition has been reported in its halogen variants, BiOF, BiOI, or BiOBr, so far.…”