|
|
应变对2D-GeC电子结构的影响
|
Abstract:
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.
| [1] | He, Y., Cao, C., Wu, J. and Chen, G. (2020) Investigations on Coupling between Performance and External Operational Conditions for a Semiconductor Refrigeration System. International Journal of Refrigeration, 109, 172-179. https://doi.org/10.1016/j.ijrefrig.2019.09.021 |
| [2] | Chen, M., Zhao, B., Hu, G., Fang, X., Wang, H., Wang, L., et al. (2018) Piezo-Phototronic Effect Modulated Deep UV Photodetector Based on ZnO-Ga2O3 Heterojuction Microwire. Advanced Functional Materials, 28, Article 1706379. https://doi.org/10.1002/adfm.201706379 |
| [3] | Hao, A., Yang, X., Wang, X., Zhu, Y., Liu, X. and Liu, R. (2010) First-Principles Investigations on Electronic, Elastic and Optical Properties of XC (X=Si, Ge, and Sn) under High Pressure. Journal of Applied Physics, 108, Article 063531. https://doi.org/10.1063/1.3478717 |
| [4] | Wu, Z., Cheng, H., Jin, C., Yang, B., Xu, C., Pei, K., et al. (2022) Dimensional Design and Core-Shell Engineering of Nanomaterials for Electromagnetic Wave Absorption. Advanced Materials, 34, Article 2107538. https://doi.org/10.1002/adma.202107538 |
| [5] | Cui, X., Ruan, Q., Zhuo, X., Xia, X., Hu, J., Fu, R., et al. (2023) Photothermal Nanomaterials: A Powerful Light-to-Heat Converter. Chemical Reviews, 123, 6891-6952. https://doi.org/10.1021/acs.chemrev.3c00159 |
| [6] | Wang, Q.H., Kalantar-Zadeh, K., Kis, A., Coleman, J.N. and Strano, M.S. (2012) Electronics and Optoelectronics of Two-Dimensional Transition Metal Dichalcogenides. Nature Nanotechnology, 7, 699-712. https://doi.org/10.1038/nnano.2012.193 |
| [7] | Banerjee, A., Budker, D., Eby, J., Kim, H. and Perez, G. (2020) Relaxion Stars and Their Detection via Atomic Physics. Communications Physics, 3, Article No. 1. https://doi.org/10.1038/s42005-019-0260-3 |
| [8] | Fu, L., Wang, X. and Mi, W. (2021) Tunable Electronic Structure and Magnetic Anisotropy of Two Dimensional Mn2CFCL/MoSSe Van Der Waals Heterostructures by Electric Field and Biaxial Strain. Applied Surface Science, 566, Article 150683. https://doi.org/10.1016/j.apsusc.2021.150683 |
| [9] | Xia, C., Du, J., Li, M., Li, X., Zhao, X., et al. (2018) Effects of Electric Field on the Electronic Structures of Broken-Gap Phosphorene/SnX2 (X=S, Se) van der Waals Heterojunctions. Physical Review Applied, 10, Article No. 1. |
| [10] | Luo, P., Zhuge, F., Zhang, Q., Chen, Y., Lv, L., Huang, Y., et al. (2019) Doping Engineering and Functionalization of Two-Dimensional Metal Chalcogenides. Nanoscale Horizons, 4, 26-51. https://doi.org/10.1039/c8nh00150b |
| [11] | Zhang, Y., Wang, P., Li, F. and Cai, Y. (2025) First-Principles Study on Two-Dimensional Direct Z-Scheme G-GeC/MoSe2 Heterostructure for Overall Photocatalytic Water Splitting. Computational Materials Science, 246, Article 113496. https://doi.org/10.1016/j.commatsci.2024.113496 |
| [12] | Ni, X. (2024) Non-Metallic Doped GeC Monolayer: Tuning Electronic and Photo-Electrocatalysis for Water Splitting. Frontiers in Chemistry, 12, Article 1425698. https://doi.org/10.3389/fchem.2024.1425698 |
| [13] | Peng, Z., Chen, X., Fan, Y., Srolovitz, D.J. and Lei, D. (2020) Strain Engineering of 2D Semiconductors and Graphene: From Strain Fields to Band-Structure Tuning and Photonic Applications. Light: Science & Applications, 9, Article No. 190. https://doi.org/10.1038/s41377-020-00421-5 |
| [14] | Drissi, L.B. and Ramadan, F.Z. (2015) Excitonic Effects in GeC Hybrid: Many-Body Green’s Function Calculations. Physica E: Low-Dimensional Systems and Nanostructures, 74, 377-381. https://doi.org/10.1016/j.physe.2015.07.030 |
| [15] | Khan, F., Fatima, N., Alsalhi, S.A. and Khan, A.A. (2024) Strain-Induced Electronic, Optical and Thermoelectric Properties of SiC-CrX2(X=S, Se) Heterostructures. Applied Physics A, 130, Article No. 421. https://doi.org/10.1007/s00339-024-07583-8 |
| [16] | Wang, Y., Wang, L., Zhang, X., Liang, X., Feng, Y. and Feng, W. (2021) Two-Dimensional Nanomaterials with Engineered Bandgap: Synthesis, Properties, Applications. Nano Today, 37, Article 101059. https://doi.org/10.1016/j.nantod.2020.101059 |
| [17] | Sun, Y., Hu, R., An, C., Ma, X., Zhang, J. and Liu, J. (2021) Visible to Near-Infrared Photodetector Based on SnSe2/WSe2 Heterojunction with Potential Application in Artificial Visual Neuron. Nanotechnology, 32, Article 475206. https://doi.org/10.1088/1361-6528/ac1c26 |
| [18] | Guo, M., Zhao, T. and Cui, Z. (2024) Adjusting the Electronic Behavior of Two-Dimensional GeC through Organic Molecular Adsorption. Materials Science in Semiconductor Processing, 174, Article 108230. https://doi.org/10.1016/j.mssp.2024.108230 |
| [19] | Wu, E., Wu, D., Jia, C., Wang, Y., Yuan, H., Zeng, L., et al. (2019) In Situ Fabrication of 2D Ws2/Si Type-II Heterojunction for Self-Powered Broadband Photodetector with Response up to Mid-Infrared. ACS Photonics, 6, 565-572. https://doi.org/10.1021/acsphotonics.8b01675 |
| [20] | Wang, Y., Xiao, X., Chen, J., Lu, M. and Zeng, X. (2020) 1T Phase Boosted MoSe2/Pg-C3N4 with Z-Scheme Heterojunction for Enhanced Photocatalytic Degradation of Contaminants. Applied Surface Science, 510, Article 145341. https://doi.org/10.1016/j.apsusc.2020.145341 |
| [21] | Benhaij, A. and Mounkachi, O. (2024) Two-Dimensional Bilayer Blue Phosphorus Dirac-Like Material: A Multi-Orbital Tight-Binding Investigation. Physical Chemistry Chemical Physics, 26, 23089-23102. https://doi.org/10.1039/d4cp01988a |
