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.

Rational design of 3D porous phosphorus-carbide with excellent optical performance and energy storage application