Liu Shijie, Tao Danni, Zhao Wenhao, Li Xiaoran, Du Hui, Wang Hui, Niu Shifeng, Liu Bingbing
Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China.
State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China.
Langmuir. 2025 Jul 1;41(25):16288-16296. doi: 10.1021/acs.langmuir.5c01547. Epub 2025 Jun 16.
Combining first-principles calculations with particle swarm optimization algorithms, we have successfully predicted an innovative two-dimensional carbon structure─the 2D 2 structure. This structure not only passed rigorous tests for kinetic and thermal stability but also demonstrated remarkable stability in air. This structure is originally a semiconductor with a quasi-direct band gap of 2.08 eV, but remarkably, it can be transformed into a direct band gap semiconductor through the application of suitable strain, and its band gap value can be flexibly tuned within the range of 1.85-2.34 eV. It is worth mentioning that regardless of whether strain is applied, the conduction band minimum and valence band maximum of the 2D 2 structure perfectly span the thermodynamic threshold for water splitting, revealing its immense potential in water splitting reactions. Moreover, the structure stands out with a carrier mobility as high as 0.87 × 10 cm·V·s, surpassing numerous renowned 2D materials, including MoS and black phosphorene, indicating its superior performance in electron transport. In the realm of optics, 2D 2 also excels, possessing outstanding light absorption capabilities that provide a solid foundation for the application of optoelectronic devices. Moreover, the structure exhibits exceptional mechanical properties, including a rare negative Poisson's ratio and a significant bulk modulus, which further broaden its application prospects in nanomechanical systems. The 2D 2 nanosheets, with their comprehensive and exceptional properties, have emerged as ideal candidate materials for various nanodevice fields and have paved new avenues for cutting-edge applications, such as photocatalysis.
通过将第一性原理计算与粒子群优化算法相结合，我们成功预测了一种创新的二维碳结构——2D 2结构。这种结构不仅通过了动力学和热稳定性的严格测试，而且在空气中也表现出显著的稳定性。该结构原本是一种具有2.08 eV准直接带隙的半导体，但值得注意的是，通过施加合适的应变，它可以转变为直接带隙半导体，并且其带隙值可以在1.85 - 2.34 eV范围内灵活调节。值得一提的是，无论是否施加应变，2D 2结构的导带最小值和价带最大值都完美跨越了水分解的热力学阈值，揭示了其在水分解反应中的巨大潜力。此外，该结构的载流子迁移率高达0.87×10 cm·V·s，超过了许多著名的二维材料，包括MoS和黑磷烯，表明其在电子传输方面具有卓越性能。在光学领域，2D 2也表现出色，具有出色的光吸收能力，为光电器件的应用提供了坚实基础。此外，该结构还具有优异的机械性能，包括罕见的负泊松比和显著的体积模量，这进一步拓宽了其在纳米机械系统中的应用前景。2D 2纳米片具有全面而卓越的性能，已成为各种纳米器件领域的理想候选材料，并为光催化等前沿应用开辟了新途径。
