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Predicting a new graphene derivative C3H as potential photocatalyst for water splitting and CO2 reduction
Physica E: Low-dimensional Systems and Nanostructures ( IF 2.9 ) Pub Date : 2020-12-02 , DOI: 10.1016/j.physe.2020.114562
Yi-min Ding , Xiaomin Nie , Huilong Dong , Nopporn Rujisamphan , Youyong Li

A new graphene derivative C3H monolayer is identified theoretically by swarm-intelligence structural search and first-principles calculations. The single-layer C3H with a planar conformation is built by annular C18H6 units and shows high thermodynamic stability, due to the sp2 hybridization between C atoms. It is a direct bandgap semiconductor with a quasi-particle (QP) gap of 3.44 eV. The valence band maximum (VBM) and conduction band minimum (CBM) are mainly contributed by pz orbital of C atom. The C3H monolayer has both high electron and hole mobilities in the order of magnitude of 103 cm2 ⋅V−1 ⋅s−1. Furthermore, the optical bandgap of C3H is 2.47 eV with a high exciton binding energy of 0.97 eV. On the other hand, the energy level positions of VBM and CBM straddle the redox potential of water splitting and CO2 reduction, indicating potential photocatalytic activity. All these desirable functional properties of C3H open a wealth of opportunity for applications in electronics, photo-electronics and photocatalyst.



中文翻译:

预测一种新的石墨烯衍生物C 3 H作为水分解和CO 2还原的潜在光催化剂

理论上,通过群体智能结构搜索和第一性原理计算,确定了一种新的石墨烯衍生物C 3 H单层。具有平面构型的单层C 3 H由环状C 18 H 6单元构建,并且由于C原子之间的sp 2杂交而显示出高的热力学稳定性。它是具有3.44 eV准粒子(QP)间隙的直接带隙半导体。价带最大值(VBM)和导带最小值(CBM)主要由C原子的p z轨道贡献。C 3 H单层同时具有高电子迁移率和空穴迁移率,数量级为10 3  cm 2⋅V - 1⋅s -1。此外,C 3 H的光学带隙为2.47eV,具有0.97eV的高激子结合能。另一方面,VBM和CBM的能级位置跨越了水分解和CO 2还原的氧化还原电位,表明潜在的光催化活性。C 3 H的所有这些理想的功能特性为电子,光电和光催化剂的应用提供了很多机会。

更新日期:2020-12-07
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