A two-dimensional ternary tetrahexagonal BCN monolayer (th-BCN) is designed by applying Stone-Wales transformation to its pentagonal counterpart (p-BCN). Using first-principles calculations, we examine the dynamical, mechanical, thermal, and environment stability of th-BCN. The monolayer exhibits superior anisotropic electronic and optical properties compared to its counterparts (the domains of C and BN in the tetrahexagonal network and p-BCN). Direct band gap of 3.05 eV and excellent band edge alignment with the oxidation and reduction reactions of water heralds the use of th-BCN in photocatalytic water splitting. The band gap energy and band edge positions can be further adjusted by strain. The anisotropic high carrier mobility of th-BCN improves fast carrier separation and low recombination rate. The electronic transport direction can be easily controlled by strain engineering. For instance, one can rotate the preferred transport direction of hole by 90° with a very small uniaxial strain. Many-body effects beyond DFT reveal that the monolayer has strong light-harvesting capability (10⁵cm⁻¹) in the visible-ultraviolet region and exhibits strong excitonic effects with large excitonic binding energy of 0.98 eV. All these appealing properties make th-BCN a promising and tunable anisotropic 2D material for nanoelectronic and optoelectronic applications.

通过将 Stone-Wales 变换应用于其五边形对应物 ( p -BCN)，设计了二维三元四六边形 BCN 单层 ( th -BCN )。使用第一性原理计算，我们检查了th -BCN的动态、机械、热和环境稳定性。与其对应物（四六边形网络中的 C 和 BN 域和p -BCN）相比，单层具有优异的各向异性电子和光学特性。3.05 eV 的直接带隙和与水的氧化和还原反应的出色带边对齐预示着th的使用-BCN 用于光催化水分解。带隙能量和带边位置可以通过应变进一步调整。th -BCN的各向异性高载流子迁移率提高了快速载流子分离和低复合率。电子传输方向可以通过应变工程轻松控制。例如，可以以非常小的单轴应变将空穴的首选传输方向旋转 90°。DFT之外的多体效应表明，单层在可见光-紫外区具有很强的光捕获能力（10 ⁵ cm ^-1），并表现出强激子效应，激子结合能高达0.98 eV。所有这些吸引人的特性使-BCN 是一种用于纳米电子和光电应用的有前途且可调谐的各向异性二维材料。