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首页> 外文期刊>Catalysis science & technology >Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications
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Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications

机译：潜在的六(X = N, P,某人,Bi) homo-bilayers可见光的光催化剂的应用

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It is a challenge to identify suitable low-dimensional materials as photocatalysts for photocatalytic water splitting applications. We have systematically investigated SiN, SiP, and SiAs homo-bilayers that are efficient for water splitting applications, and studied five different possible stacking configurations for these homo-bilayers. Our phonon dispersion curve analysis indicates the dynamical stability of odd stackings for all the studied bilayers. The electronic band structures of these stable stackings of SiX homo-bilayers were studied using GGA-PBE and hybrid HSE06 functional. All the studied systems are semiconductors with electronic bandgaps in the range of 2.488-0.948 eV with the hybrid HSE06 functional. Ultrahigh carrier mobilities of the order of 10(6) cm(2) V-1 s(-1) have been predicted. SiBi (S-I) indicated the highest carrier mobility of 18.1 x 10(6) cm(2) V-1 s(-1) for electrons along the x-direction. Most impressively, we found that the band edge potentials of SiP and SiAs straddle the oxidation and reduction potentials in photocatalytic water splitting. It was observed that only SiN satisfied the oxidation conditions, whereas SiSb and SiBi satisfied the reduction conditions in water splitting. An excellent optical absorption was obtained for SiN, SiP, and SiAs homo-bilayers in the visible region, indicating their potential in photocatalytic water splitting. Further, the electrocatalytic activity towards OER/ORR was investigated using first-principles calculations. The thermoelectric figure of merit was explored, and the highest value of 1.02 was obtained for the SiSb monolayer. Our results indicate that Si-based homo-bilayers display promising potential for visible-light-driven photocatalytic water splitting and thermoelectric applications.
机译：这是一个挑战来确定合适的低维材料作为催化剂光催化水分解应用程序。有系统地调查了罪、SiP和补充免疫活动homo-bilayers高效的水将应用程序和研究了五个不同的可能的叠加配置这些homo-bilayers。分析表明奇怪的动力稳定性叠加的影响进行了研究。电子能带结构的稳定堆积的六homo-bilayers使用进行了研究GGA-PBE和混合HSE06功能。研究系统是半导体电子波长在2.488到-0.948之间电动汽车与混合HSE06功能。载体的机动性的10(6)厘米(2)它们年代(1)预测。载流子迁移率最高的18.1倍10(6)厘米(2)与它们年代电子沿(1)方向。带边沿潜力的SiP和补充免疫活动跨越氧化和还原电位光催化水分解。罪,只有满足了氧化条件下,而SiSb和减少SiBi满意光解水制氢研究条件。光学吸收了罪、SiP和补充免疫活动homo-bilayers可见地区在光催化来显示他们的潜力水分裂。活动对OER /奥尔研究使用采用基于计算。品质因数是探索,最高1.02是SiSb获得的价值单层。homo-bilayers显示潜力的visible-light-driven光催化水分裂和热电应用程序。

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