标题：γ-Graphyne analogues based on As and Sb elements
作者：Yin, Na ;Dai, Ying ;Wei, Wei ;Ma, Yandong ;Yu, Lin ;Huang, Baibiao
作者机构：[Yin, Na ;Dai, Ying ;Wei, Wei ;Ma, Yandong ;Yu, Lin ;Huang, Baibiao ] School of Physics, State Key Laboratory of Crystal Materials, Shandong Universit 更多
来源：Computational Materials Science
摘要：Identifying graphyne-based materials is being of great significance and urgently needed for the applications in next-generation devices and photocatalysis. In this work, we proposed a novel two-dimensional γ-graphyne derivative using As and Sb elements (γ-As and γ-Sb) from first-principles calculations. The calculated cohesive energy and phonon spectra provide convincing evidences for their stabilities and experiential feasibility. γ-As and γ-Sb monolayers possess direct band gaps of 1.83 and 1.36 eV, respectively. Strain effect can achieve efficient band gap engineering for these two novel 2D materials, which is highly desired for practical applications. Importantly, the anisotropy of carrier mobility up to 1517.24 cm2V-1s-1. also identified. Furthermore, we demonstrate that both band edges and band gaps of γ-As monolayer fulfill the requirements of the reduction and oxidation levels in water splitting. Therefore, our predictions not only introduce new vitality into the relevant researches of graphyne, enriching available candidate materials in this field, but also highlight the potential of γ-As and γ-Sb monolayers as appealing materials for water splitting and nano devices.