Structural characteristics and strain behaviors of two-dimensional C3NC3N : First principles calculations

Li-Bin Shi, Yan-Yan Zhang, Xiao-Ming Xiu, Hai-Kuan Dong

Index: 10.1016/j.carbon.2018.03.076

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Abstract

In this study, structural characteristics and strain behaviors of C3NC3N are investigated by first principles calculations. First, we investigate the stacking behaviors of C3NC3N, and find the most stable order. Then, the band structure of C3NC3N is investigated. We attempt to explain the disagreements between theoretical and experimental band gaps by impurity phase and biaxial strain. The band alignment at α −Al2O3/C3N−Al2O3/C3N interface is presented. The valence band offset (VBO) and conduction band offset (CBO) are larger than 1.49 eV, which suggest that the interface is a promising candidate used on short channel transistors. Finally, the strain behavior of C3NC3N is studied. It is found that the monolayer C3NC3N at 273 K can withstand up to a strain level of ε = 12% for zigzag and armchair uniaxial strain, and ε = 10% for ab biaxial strain. The band edge position, effective mass and band gap under the strain are presented. The CBO increases with the strain, which suggests that appropriate tensile strain can effectively prevent the leakage current of the device. Our investigation can provide valuable information for insight into the novel C3NC3N materials.