2018/04/19 by Meysam Bagheri Tagani, Tagani, Meysam Bagheri
Engineering · Environmental Science · Materials Science · Physics and Astronomy · #Advanced Sensor and Energy Harvesting Materials #Conducting polymers and applications #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Smart Materials for Construction #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1804.07168
24 pages, 9 Figs
openalex publication_date 2018/04/19 · arxiv created 2018/06/09 · arxiv updated 2018/06/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.