应变对2D-GeC电子结构的影响  

The Influence of Strain on the Electronic Structure of 2D-GeC

作　　者：许丽华 

机构地区：[1]上海理工大学理学院,上海

出　　处：《物理化学进展》2025年第1期89-95,共7页Journal of Advances in Physical Chemistry

摘　　要：基于密度泛函理论的第一性原理计算方法,我们深入探索了石墨烯,锗烯以及二维类石墨烯碳化锗(2D-GeC)这一新兴材料的电子结构。我们具体分析了这三者材料的电子结构,能带性质以及电子态密度。基于密度泛函理论的第一性原理计算,发现单层GeC展现出了独特的直接带隙特性,其直接带隙宽度被精确计算为2.21 eV。通过单层面内应变,发现单层GeC具有可调节的能带结构。研究结果表明,二维GeC可能是光电子学(如发光二极管、光电二极管和太阳能电池)的理想候选材料。Using first-principles calculation methods based on density functional theory, we conducted an in-depth exploration of the electronic structures of graphene, germanene, and the emerging material of two-dimensional graphene-like germanium carbide (2D-GeC). We specifically analyzed the electronic structures, band properties, and electron density of states for these three materials. Based on first-principles calculations within the framework of density functional theory, we found that monolayer GeC exhibits unique direct bandgap characteristics, with its direct bandgap width precisely calculated to be 2.21 eV. Through the application of in-plane strain to the monolayer, we discovered that monolayer GeC possesses tunable band structures. The research results indicate that two-dimensional GeC may be an ideal candidate material for optoelectronics, such as light-emitting diodes, photodiodes, and solar cells.

关 键 词：二维材料 密度泛函理论 第一性原理 能带结构 

分 类 号：TN3[电子电信—物理电子学]