当前位置：
X-MOL 学术
›
Nanoscale Horiz.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
C3N2: the missing part of highly stable porous graphitic carbon nitride semiconductors
Nanoscale Horizons ( IF 8.0 ) Pub Date : 2023-03-07 , DOI: 10.1039/d2nh00440b
Xinyong Cai 1 , Jiao Chen 1 , Hongyan Wang 1 , Yuxiang Ni 1 , Yuanzheng Chen 1, 2 , R Bruce King 3
Nanoscale Horizons ( IF 8.0 ) Pub Date : 2023-03-07 , DOI: 10.1039/d2nh00440b
Xinyong Cai 1 , Jiao Chen 1 , Hongyan Wang 1 , Yuxiang Ni 1 , Yuanzheng Chen 1, 2 , R Bruce King 3
Affiliation
|
Two-dimensional (2D) porous graphitic carbon nitrides (PGCNs) with semiconducting features have attracted wide attention because of built-in pores with various active sites, large surface area, and high physicochemical stability. However, only a few PGCNs have been synthesized, covering a 1.23–3.18 eV band gap. We systematically investigate two new 2D PGCN monolayers, T-C3N2 and H-C3N2, including possible pathways for their experimental synthesis. Based on first-principles calculations, the mechanical, electronic, and optical properties of T-C3N2 and H-C3N2 have been systematically investigated. These two architectural frameworks exhibit contrasting mechanical characteristics owing to their structural differences. Both T-C3N2 and H-C3N2 monolayers are predicted to be intrinsic semiconductors. Exceptionally, the stacking bilayers of T-C3N2 can transform into a rare 2D nodal-line semimetal structure. The narrow bandgap (0.35 eV) of the T-C3N2 monolayer and its extraordinary transformation in the bilayer electronic structure fill the vacancy of PGCNs as electronic devices in the middle/long wave infrared region. C3N2 structures possess ultrahigh anisotropic carrier mobilities (×104 cm2 V−1 s−1) and exceptional absorption coefficients (×105 cm−1) in the near-infrared and visible light regions, suggesting its possible optoelectronic applications. The findings expand the scope of 2D PGCNs and offer guides for their experimental realization.
中文翻译：
C3N2：高稳定性多孔石墨氮化碳半导体的缺失部分
具有半导体特性的二维 (2D) 多孔石墨碳氮化物 (PGCNs) 因其具有多种活性位点、大表面积和高物理化学稳定性的内置孔而受到广泛关注。然而，只有少数 PGCN 被合成，覆盖了 1.23-3.18 eV 的带隙。我们系统地研究了两种新的 2D PGCN 单层膜，TC 3 N 2和 HC 3 N 2，包括它们的实验合成的可能途径。基于第一性原理计算，TC 3 N 2和HC 3 N 2的机械、电子和光学性质进行了系统的调查。由于它们的结构差异，这两种架构框架表现出截然不同的机械特性。预计TC 3 N 2和 HC 3 N 2单层都是本征半导体。例外的是，TC 3 N 2的堆叠双层可以转变为罕见的二维节点线半金属结构。TC 3 N 2单分子层的窄带隙（0.35 eV）及其在双层电子结构中的非凡转变填补了PGCNs作为中/长波红外区电子器件的空缺。碳3氮2结构在近红外和可见光区域具有超高各向异性载流子迁移率 (×10 4 cm 2 V -1 s -1 ) 和出色的吸收系数 (×10 5 cm -1 )，表明其可能的光电应用。这些发现扩大了 2D PGCN 的范围，并为其实验实现提供了指导。
更新日期：2023-03-07
中文翻译：
C3N2：高稳定性多孔石墨氮化碳半导体的缺失部分
具有半导体特性的二维 (2D) 多孔石墨碳氮化物 (PGCNs) 因其具有多种活性位点、大表面积和高物理化学稳定性的内置孔而受到广泛关注。然而，只有少数 PGCN 被合成，覆盖了 1.23-3.18 eV 的带隙。我们系统地研究了两种新的 2D PGCN 单层膜，TC 3 N 2和 HC 3 N 2，包括它们的实验合成的可能途径。基于第一性原理计算，TC 3 N 2和HC 3 N 2的机械、电子和光学性质进行了系统的调查。由于它们的结构差异，这两种架构框架表现出截然不同的机械特性。预计TC 3 N 2和 HC 3 N 2单层都是本征半导体。例外的是，TC 3 N 2的堆叠双层可以转变为罕见的二维节点线半金属结构。TC 3 N 2单分子层的窄带隙（0.35 eV）及其在双层电子结构中的非凡转变填补了PGCNs作为中/长波红外区电子器件的空缺。碳3氮2结构在近红外和可见光区域具有超高各向异性载流子迁移率 (×10 4 cm 2 V -1 s -1 ) 和出色的吸收系数 (×10 5 cm -1 )，表明其可能的光电应用。这些发现扩大了 2D PGCN 的范围，并为其实验实现提供了指导。
京公网安备 11010802027423号