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首页> 外文期刊>Applied Surface Science >Prediction of a ternary two-dimensional pentagonal Zn_2C_2P_2 monolayer for photocatalytic water splitting with high carriers mobility
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Prediction of a ternary two-dimensional pentagonal Zn_2C_2P_2 monolayer for photocatalytic water splitting with high carriers mobility

机译：具有高载体移动性的光催化水分裂三元二维五边形Zn_2C_2P_2单层预测

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摘要

Using first-principle calculations, a noble ternary pentagonal two-dimensional compound (penta-Zn2C2P2) is proved to be thermally and mechanically stable among 15 structures with a stoichiometry of Zn(2)A(2)B(2) (A/B = N, B, S, C, P and Si, A not equal B). The orientation-dependent Young's modulus (35.5-61.1 GPa.nm) and Poisson's ratio (0.12-0.34) indicate that penta-Zn2C2P2 is a very soft material with highly anisotropic mechanical properties. Electronic structure calculations showed that penta-Zn2C2P2 is a semiconductor with a direct bands gap of 1.16 eV which can be efficiently engineered by biaxial strain. Also, it exhibits ultrahigh carrier mobility up to 0.62 x 10(5) cm(2) V-1 s(-1) for electrons and 0.99 x 10(5) cm(2) V-1 s(-1) for holes respectively. In addition, penta-Zn2C2P2 have good infrared and visible light absorption and can serve as single photocatalyst for photocatalytic water splitting with total energy conversion efficiency (STH) up to 17.1%. The exotic properties make penta-Zn2C2P2 a versatile and promising 2D material for applications in photocatalyst and nanoelectronics.
机译：利用第一原理计算，在具有Zn（2）A（2）B（2）的化学计量的15结构中，证明了贵贵三元五角形二维化合物（Penta-Zn2C2P2）在15种结构中热和机械稳定。（2）B（2）（A / B. = n，b，s，c，p和si，a不等于b）。取向依赖性杨氏模量（35.5-61.1GPA.nm）和泊松比（0.12-0.34）表明PENTA-ZN2C2P2是具有高各向异性机械性能的非常柔软的材料。电子结构计算表明，PENTA-ZN2C2P2是具有1.16eV的直接带隙的半导体，其可以通过双轴应变有效地设计。此外，它表现出高达0.62×10（5）厘米（2）厘米（2）厘米（-1）的超高载流迁移率，用于电子和0.99×10（5）厘米（2）厘米（2）V-1 S（-1）的孔分别。此外，Penta-Zn2C2P2具有良好的红外和可见光吸收，可用作光催化剂的单光催化剂，用于光催化水分，总能量转换效率（STH）高达17.1％。异国情调的性质使Penta-Zn2C2P2成为光催化剂和纳米电子产品的通用和有希望的2D材料。

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