g-C3N4/C3N异质结构的结构、电子和光学性质的理论探索,Physical Chemistry Chemical Physics

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g-C3N4/C3N异质结构的结构、电子和光学性质的理论探索
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-12-22 , DOI: 10.1039/d2cp04559a
Huadou Chai _{1,

2} , Weiguang Chen ₂ , Yi Li ₂ , Mingyu Zhao ₂ , Jinlei Shi ₂ , Yanan Tang ₂ , Xianqi Dai ₁

Affiliation

石墨烯类氮化碳材料的集成对于纳米电子应用至关重要。使用密度泛函理论 (DFT)，我们系统地研究了基于s -三嗪的 gC ₃ N ₄ /C ₃ N 异质结构在不同改性条件下的结构、电子和光学性质。所形成的gC ₃ N ₄ /C ₃ N范德瓦尔斯异质结构（vdWH）具有间接带隙和II型能带排列，并且可以通过施加双轴应变将能带结构从II型能带排列调整为I型能带排列和外部电场（E_场）。与 gC 处的单个过渡金属 (TM) 原子相比₃ N₄ /C₃ N表面，锚定在层间区域的TM原子表现出更高的稳定性，相应的带隙从0.19 eV变为0.61 eV。此外，gC₃ N₄ /C₃ N异质结构在x方向的紫外-可见光区具有很强的吸收系数_{发现压应变对gC 3} N₄ /C₃的吸收系数有较大影响N系统。随着压缩应变的增加，可见光区域的吸收光谱消失。拉伸应变对吸收范围有轻微影响，但会引起吸收光谱的红移。_{相比之下，gC 3} N ₄ /C ₃ N体系的光吸收系数在E_场条件下几乎保持不变。总之，基于均三嗪的gC 3 N 4 /C 3 N异质结构的形成显示_出在_纳米电子_和光电子器件中的应用潜力。

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Theoretical exploration of the structural, electronic and optical properties of g-C3N4/C3N heterostructures

Integration of graphene-like carbon nitride materials is essential for nanoelectronic applications. Using density-functional theory (DFT), we systematically investigate the structural, electronic and optical properties of a s-triazine-based g-C₃N₄/C₃N heterostructure under different modified conditions. The g-C₃N₄/C₃N van der Waals heterostructure (vdWH) formed has an indirect bandgap with type-II band alignment and the band structures can be tuned from type-II band alignment to type-I band alignment by applying biaxial strains and external electric fields (E_field). Compared to single transition metal (TM) atoms at g-C₃N₄/C₃N surfaces, the TM atoms anchored in the interlayer region exhibit more stability, and the corresponding bandgaps are changed from 0.19 eV to 0.61 eV. In addition, the g-C₃N₄/C₃N heterostructure has a strong absorption coefficient in the ultraviolet-visible light region along the x direction. It is found that compressive strain has a large influence on the absorption coefficient of the g-C₃N₄/C₃N system. With the increased compressive strain, the absorption spectra in the visible light region disappeared. Tensile strain has a slight effect on the absorption range, but causes a red shift of the absorption spectrum. In comparison, the light absorption coefficient of the g-C₃N₄/C₃N system remains almost unchanged under the E_field conditions. In summary, the formation of a s-triazine-based g-C₃N₄/C₃N heterostructure has shown potential for applications in nanoelectronic and optoelectronic devices.

更新日期：2022-12-22

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