Zhang Haijun, Li Xiutao, Meng Xuefang, Zhou Suting, Yang Guang, Zhou Xiaomeng
Center for Aircraft Fire and Emergency, Economics and Management College, Civil Aviation University of China, Tianjin 300300, People's Republic of China.
J Phys Condens Matter. 2019 Mar 27;31(12):125301. doi: 10.1088/1361-648X/aafea4. Epub 2019 Jan 15.
By employing particle-swarm optimization (PSO) and first-principles computations, we theoretically predicted five stable phases of graphene-like borocarbonitrides (g-BCN) with the stoichiometric ratio of 1:1:1 and uniformly distributed B, C, N atoms, which are the isoelectronic analogues of graphene. These g-BCN monolayers are effectively stabilized by their relatively high proportion of robust C-C or B-N bonds and strong partial ionic-covalent B-C and C-N bonds within them, leading to pronounced thermal and kinetic stability. The visible-light absorption and high carrier mobility of the investigated g-BCN monolayers indicate their possible applications in high-efficiency photochemical processes and electronic devices. Our computations could provide some guidance for designing the graphene-like materials with earth-abundant elements, as well as some clues for the experimental synthesis and practical applications of ternary BCN nanosheets.
通过采用粒子群优化算法（PSO）和第一性原理计算，我们从理论上预测了具有1:1:1化学计量比且B、C、N原子均匀分布的类石墨烯硼碳氮化物（g-BCN）的五个稳定相，它们是石墨烯的等电子类似物。这些g-BCN单层通过其内部相对较高比例的强C-C或B-N键以及强部分离子-共价B-C和C-N键而有效地稳定下来，从而具有显著的热稳定性和动力学稳定性。所研究的g-BCN单层的可见光吸收和高载流子迁移率表明它们在高效光化学过程和电子器件中的潜在应用。我们的计算可为设计含有储量丰富元素的类石墨烯材料提供一些指导，也可为三元BCN纳米片的实验合成和实际应用提供一些线索。
