A new graphene derivative C₃H monolayer is identified theoretically by swarm-intelligence structural search and first-principles calculations. The single-layer C₃H with a planar conformation is built by annular C₁₈H₆ units and shows high thermodynamic stability, due to the sp² hybridization between C atoms. It is a direct bandgap semiconductor with a quasi-particle (QP) gap of 3.44 eV. The valence band maximum (VBM) and conduction band minimum (CBM) are mainly contributed by p_z orbital of C atom. The C₃H monolayer has both high electron and hole mobilities in the order of magnitude of 10³ cm² ⋅V⁻¹ ⋅s⁻¹. Furthermore, the optical bandgap of C₃H is 2.47 eV with a high exciton binding energy of 0.97 eV. On the other hand, the energy level positions of VBM and CBM straddle the redox potential of water splitting and CO₂ reduction, indicating potential photocatalytic activity. All these desirable functional properties of C₃H open a wealth of opportunity for applications in electronics, photo-electronics and photocatalyst.

理论上，通过群体智能结构搜索和第一性原理计算，确定了一种新的石墨烯衍生物C ₃ H单层。具有平面构型的单层C ₃ H由环状C ₁₈ H ₆单元构建，并且由于C原子之间的sp ²杂交而显示出高的热力学稳定性。它是具有3.44 eV准粒子（QP）间隙的直接带隙半导体。价带最大值（VBM）和导带最小值（CBM）主要由C原子的p _z轨道贡献。C ₃ H单层同时具有高电子迁移率和空穴迁移率，数量级为10 ³  cm ²⋅V ^- 1⋅s ^-1。此外，C ₃ H的光学带隙为2.47eV，具有0.97eV的高激子结合能。另一方面，VBM和CBM的能级位置跨越了水分解和CO ₂还原的氧化还原电位，表明潜在的光催化活性。C ₃ H的所有这些理想的功能特性为电子，光电和光催化剂的应用提供了很多机会。