Tunable electronic properties of porous graphitic carbon nitride (C6N7) monolayer by atomic doping and embedding: A first-principle study,Applied Surface Science

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Tunable electronic properties of porous graphitic carbon nitride (C6N7) monolayer by atomic doping and embedding: A first-principle study
Applied Surface Science ( IF 6.3 ) Pub Date : 2022-01-15 , DOI: 10.1016/j.apsusc.2021.152270
A. Bafekry _{1,

2} , M. Faraji ₃ , N.N. Hieu _{4,

5} , A. Bagheri Khatibani ₆ , Mohamed M. Fadlallah ₇ , D. Gogova ₈ , M. Ghergherehchi ₉

Affiliation

Motivated by the successful synthesis of the porous graphitic carbon nitride (C $_{6}$ N $_{7}$ ) monolayer very recently, we investigate the structural and electronic properties of C $_{6}$ N $_{7}$ with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C $_{6}$ N $_{7}$ monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C $_{6}$ N $_{7}$ is a semiconductor, the doped C $_{6}$ N $_{7}$ monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C $_{6}$ N $_{7}$ models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C $_{6}$ N $_{7}$ depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C $_{6}$ N $_{7}$ are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C $_{6}$ N $_{7}$ . The modification of the electronic band structure of C $_{6}$ N $_{7}$ as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C $_{6}$ N $_{7}$ into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C $_{6}$ N $_{7}$ monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material.

中文翻译：

通过原子掺杂和嵌入的多孔石墨氮化碳 (C 6 N 7 ) 单层的可调谐电子特性：第一性原理研究

受成功合成多孔石墨氮化碳（C $_{6}$ ñ $_{7}$ ) 单层最近，我们研究了 C 的结构和电子特性 $_{6}$ ñ $_{7}$ 通过自旋极化密度泛函理论计算掺杂和嵌入各种原子。C $_{6}$ ñ $_{7}$ 掺杂 B、N、C 和 O 原子的单分子层已被证明是稳定的，并且基于能量和热稳定性，预测作为独立单分子层的实验制造是可行的。我们的计算表明，虽然 C $_{6}$ ñ $_{7}$ 是半导体，掺杂C $_{6}$ ñ $_{7}$ 单层可以是金属、稀磁半导体或半金属。此外，在三个掺杂的 C 中发现了一个非磁矩 $_{6}$ ñ $_{7}$ 模型及其电子特性被披露为强烈依赖于自旋配置。C的电子性质 $_{6}$ ñ $_{7}$ 取决于掺杂原子和掺杂位点。此外，B、C、N、S、O、Al、Si 和 P 等常见非金属原子以及 Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu 等过渡金属的嵌入效果和 Zn 原子对 C 的电子和磁性行为的影响 $_{6}$ ñ $_{7}$ 被研究。电荷转移分析表明，所有嵌入的原子都充当电子供体，除了 N、O 和 S 原子在与 C 相互作用时充当电子受体 $_{6}$ ñ $_{7}$ . C的电子能带结构的修改 $_{6}$ ñ $_{7}$ 因为已经研究了其电子特性变化的潜在机制。目的是证明进入上述杂质如何改变 C 的性质 $_{6}$ ñ $_{7}$ 成金属、铁磁金属或稀磁半导体。这些发现不仅让我们深入了解掺杂和嵌入 C 的物理特性 $_{6}$ ñ $_{7}$ 由不同原子组成的单层，也可以作为发现这种新型材料未来可能应用的指南。

更新日期：2022-01-21

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