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Anisotropic optical properties induced by uniaxial strain of monolayer C3N: a first-principles study

机译:单层C3N单轴应变诱导的各向异性光学性质:第一性原理研究

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The optical properties, structural properties and electronic properties of a new two-dimensional (2D) monolayer C _(3) N under different strains are studied in this paper by using first-principles calculations. The applied strain includes in-layer biaxial strain and uniaxial strain. The monolayer C _(3) N is composed of a number of hexagonal C rings with?N atoms connecting them. It is a stable indirect band gap 2D semiconductor when the strain is 0%. It could maintain indirect semiconductive character under different biaxial and uniaxial strains from ε = ?10% to ε = 10%. As for its optical properties, when the uniaxial strain is applied, the absorption and reflectivity along the armchair and zigzag directions exhibit an anisotropic property. However, an isotropic property is presented when the biaxial strain is applied. Most importantly, both uniaxial tensile strain and biaxial tensile strain could cause the high absorption coefficient of monolayer C _(3) N to be in the deep ultraviolet region. This study implies that strain engineering is an effective approach to alter the electronic and optical properties of monolayer C _(3) N. We suggest that monolayer C _(3) N could be suitable for applications in optoelectronics and nanoelectronics.
机译:本文通过第一性原理计算研究了新二维(2D)单层C_(3)N在不同应变下的光学性质,结构性质和电子性质。施加的应变包括层内双轴应变和单轴应变。单层C _(3)N由许多六角形的C环组成,这些环连接有?N个原子。当应变为0%时,它是稳定的间接带隙二维半导体。它可以在ε=?10%到ε= 10%的不同双轴和单轴应变下维持间接半导体特性。至于其光学性质,当施加单轴应变时,沿扶手椅和之字形方向的吸收和反射率表现出各向异性。然而,当施加双轴应变时,呈现各向同性。最重要的是,单轴拉伸应变和双轴拉伸应变都可能导致单层C _(3)N的高吸收系数处于深紫外区域。这项研究表明应变工程是改变单层C _(3)N的电子和光学性质的有效方法。我们建议单层C _(3)N可以适用于光电子学和纳米电子学。

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