  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.

Materials Science