A Theoretical Analysis on the Oxidation and Water Dissociation Resistance on Group‐IV Phosphide Monolayers,ChemPhysChem

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A Theoretical Analysis on the Oxidation and Water Dissociation Resistance on Group‐IV Phosphide Monolayers
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-09-29 , DOI: 10.1002/cphc.202000766
Yang-Xin Yu ₁ , Jie Wu ₂ , Jia-Hui Li ₃

Affiliation

Group‐IV phosphide monolayers (MP, M=C, Si, Ge and Sn) provide a versatile platform for photocatalysts, as well as optoelectronic and nanoelectronic devices. Herein, comprehensive first‐principles calculations and ab initio molecular dynamics (AIMD) simulations were performed to explore their stabilities in the air. We identified that the MP monolayers have excellent mechanical properties and their carrier mobilities are higher than that of phosphorene. The MP monolayers were predicted to possess superior oxidation resistance than the boron phosphide (BP) monolayer based on the proposed donation–backdonation theory. It was observed that the dissociation and chemisorption of a water molecule on the monolayers are kinetically difficult both in the water and in oxygen–water environments involving energy barriers of 1.28–3.48 eV. We also performed AIMD simulations at 300, 1000, 1200 and 1500 K. It is noteworthy that only the carbon phosphide (CP) monolayer can retain an intact structure at 1500 K, while the other three monolayers can just sustain to 1200 K. These results provide a guidance for their practical application and experimental fabrication.

中文翻译：

IV族磷化物单层抗氧化和抗水离解的理论分析

Ⅳ族磷化物单层（MP，M = C，Si，Ge和Sn）为光催化剂以及光电和纳米电子器件提供了通用平台。在这里，进行了全面的第一性原理计算和从头算分子动力学（AIMD）模拟，以探索它们在空中的稳定性。我们发现，MP单层具有出色的机械性能，其载流子迁移率高于磷烯。根据提出的捐赠-捐赠理论，MP单层预计比磷化硼（BP）单层具有更好的抗氧化性。据观察，在水和氧气能量环境中，水分子在单层上的离解和化学吸附在动力学上都是困难的，能量障碍为1.28–3.48 eV。

更新日期：2020-11-18

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