A biphenylene nanoribbon-based 3D metallic and ductile carbon allotrope

Abstract

Assembling two-dimensional (2D) sheets for three-dimensional (3D) functional materials is of current interest. Motivated by the recent experimental synthesis of 2D biphenylene [Science372 (2021) 852], we propose a new porous 3D metallic carbon structure, named T48-carbon, by using biphenylene nanoribbons as the building block. Based on state-of-the-art theoretical calculations, we find that T48-carbon is not only dynamically, thermally, and mechanically stable, but also energetically more favorable as compared with some other theoretically predicted carbon allotropes. Especially, T48-carbon exhibits mechanical anisotropy, ductility and intrinsic metallicity. A detailed analysis of electronic properties reveals that the metallicity mainly comes from the p_z-orbital of sp²-hybridized carbon atoms. This work shows the promise of design and synthesis of 3D biphenylene-based metallic carbon materials with novel properties.