Abstract

Materials composed of phosphorus and carbon are intensely explored for various applications due to their rich abundance and lighter masses. Inspired by the recent synthesis of phosphine-graphdiyne [J. Am. Chem. Soc. 2023, 145, 2, 864–872] we report a 3D porous phosphorus-carbide (termed 3D-PC6) which contains carbon-phosphorus pentagonal ring and acetylenic linkers. This system displays a semiconducting character with an indirect bandgap of 0.9 eV and significant absorption in both visible and ultraviolet regions with an absorption coefficient reaching about 106 cm−1. Furthermore, we investigate that the resulting 3D-PC6 structure is energetically, thermally, and dynamically stable, displaying a theoretical capacity of 520.26 mAh/g, voltage profile of 0.58 V, small volume change of 0.73 %, and low diffusion barrier of 0.22 eV for sodium-ion batteries. These appealing findings not only expand the family of 3D materials but also encourage experimental efforts on synthesizing such materials for optoelectronics and battery applications.