论文标题
纳米孔C3N4,C3N5和C3N6纳米片;新型的强力半导体具有低导电性和吸引人的光学/电子特性
Nanoporous C3N4, C3N5 and C3N6 nanosheets; Novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties
论文作者
论文摘要
二维(2D)材料是最具吸引力的纳米材料类别,具有广泛的应用前景。作为连续的进步,最近,C3N5和C3N4的两个新型氮化碳2D晶格已经成功实现了。由这些最新成就的动机,并考虑到众所周知的基于C3N4三嗪的石墨碳结构,我们预测了两个新型的C3N6和C3N4对应物。然后,我们进行了广泛的密度函数理论模拟,以探索这些新型纳米多孔碳二硝酸盐纳米片的热稳定性,机械,电子和光学特性。根据我们的结果,所有研究的纳米片都显示出理想的热稳定性和机械性能。基于机器学习的原子间电位,非平衡分子动力学模拟预测了这些新型纳米片的超动热导电。电子结构分析确认了直接带隙半导体电子特征和光学计算揭示了这些新型2D系统吸附可见光范围的能力。这项研究的广泛基于第一原理的结果为C3N4,C3N5和C3N6的稳定性,机械,电子和光学响应提供了全面的视野,作为新型2D半导体,并建议它们作为高级纳米电子和储能/储能/转换系统的高级纳米电子产品设计的有前途的候选者。
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4 have been successfully experimentally realized. Motivated by these latest accomplishments and also by taking into account the well-known C3N4 triazine-based graphitic carbon nitride structures, we predicted two novel C3N6 and C3N4 counterparts. We then conducted extensive density functional theory simulations to explore the thermal stability, mechanical, electronic and optical properties of these novel nanoporous carbon-nitride nanosheets. According to our results all studied nanosheets were found to exhibit desirable thermal stability and mechanical properties. Non-equilibrium molecular dynamics simulations on the basis of machine learning interatomic potentials predict ultralow thermal conductivities for these novel nanosheets. Electronic structure analyses confirm direct band gap semiconducting electronic character and optical calculations reveal the ability of these novel 2D systems to adsorb visible range of light. Extensive first-principles based results by this study provide a comprehensive vision on the stability, mechanical, electronic and optical responses of C3N4, C3N5 and C3N6 as novel 2D semiconductors and suggest them as promising candidates for the design of advanced nanoelectronics and energy storage/conversion systems.