Electrical and mechanical properties of a fully hydrogenated two-dimensional polyaniline sheet

TL;DR

This study investigates the electrical and mechanical properties of a fully hydrogenated 2D polyaniline sheet (C3NH), revealing its insulating nature, stability at high temperatures, and potential for strain-tunable electronic applications.

Contribution

It provides a detailed theoretical analysis of C3NH's properties, including stability, mechanical strength, and strain effects, which were not previously characterized.

Findings

C3NH is an insulator with a band gap over 5 eV.

The sheet is dynamically stable and stable at 1000K.

Strain can tune the electronic properties, including band gap and effective masses.

Abstract

Two-dimensional (2D) polyaniline sheet has been recently synthesized and showed that it is a semiconductor with indirect band gap. In this research, we examine electrical and mechanical properties of a fully hydrogenated 2D polyaniline sheet C3NH using density functional theory. Results show that the C3NH sheet is an insulator with a band gap more than 5eV . The sheet is quasi planner and dynamically stable confirmed by phonon band structure. Young modulus of the sheet is 275N/m. Ab-initio molecular dynamics simulations show that the C3NH sheet can be stable at 1000K indicating a high melting point. Tensile strain reduces the band gap of the sheet and electron effective mass. In return, hole effective mass is strongly dependent on the strain direction so that strain along zigzag (armchair) increases (reduces) hole effective mass. our findings show that C3NH sheet is a promising candidate for electronic and optoelectronic applications and strain engineering can be used to tune its properties.