Electronic and Optical Properties of a Series of Two‐Dimensional C₃X₂ (X = N, P, As) Sheets with Honeycomb Structures

Chemical doping is capable of enhancing the physical and chemical performance of carbon networks while retaining the primary advantages of carbon frameworks. In this study, a series of novel 2D carbon‐based materials with chemical formula C 3 X 2 (X = N, P, As) is designed based on a previously reported 2D carbon allotrope via chemical doping. These new 2D carbon‐based sheets have a similar honeycomb structure, visualized as a carbon framework sandwiched between two X atomic layers. First‐principles calculations are employed to analyze the geometric characteristics and structural stability, as well as the associated electronic and optical properties of the developed C 3 X 2 series. All of the proposed C 3 X 2 monolayers are intrinsic semiconductors with wide bandgaps, resulting in a blue or ultraviolet optical response. Additionally, compared to the pristine carbon allotrope, the 2D C 3 X 2 sheets exhibit a more pronounced anisotropy in their optical responses under different polarizations. Therefore, this study introduces a new series of 2D carbon‐based materials with intriguing electronic and optical properties coupled with novel honeycomb lattices, offering a potential approach to fabricating future carbon‐based nanoelectronic and photonic integrated devices.