Pentagraphyne: a new carbon allotrope with superior electronic and optical property

Abstract

Herein, we have proposed a novel two-dimensional (2D) carbon allotrope, namely pentagraphyne (PG-yne), which is energetically favourable than other graphyne members, including experimentally synthesized graphyne and graphdiyne monolayer. State-of-the-art theoretical calculations confirm that the new carbon allotrope is not only dynamically, thermally, and mechanically stable but also can withstand temperatures up to 1000 K. It shows intrinsic semiconducting nature and the band gap is tuned by the application of strain. It possesses a high electron mobility of 2.52 × 10³ cm² V⁻¹ s⁻¹ and exhibits extraordinary optical features covering the entire visible region and a part of the UV region as well. Remarkable carrier mobility along with its superior optical performance renders it to be a potential candidate for future electronics, photovoltaic solar cells, and optoelectronic devices.