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

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 5 eV. The sheet is quasi planner and dynamically stable confirmed by phonon band structure. Young modulus of the sheet is 275 N/m. Ab-initio molecular dynamics simulations show that the C3NH sheet can be stable at 1000 K 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.