Qu Li-Hua, Fu Xiao-Long, Zhong Chong-Gui, Zhou Peng-Xia, Zhang Jian-Min
School of Science, Nantong University, Nantong 226019, China.
Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
Materials (Basel). 2020 Nov 4;13(21):4945. doi: 10.3390/ma13214945.
We report first-principles calculations on the structural, mechanical, and electronic properties of O molecule adsorption on different graphenes (including pristine graphene (G-O), N(nitrogen)/B(boron)-doped graphene (G-N/B-O), and defective graphene (G-D-O)) under equibiaxial strain. Our calculation results reveal that G-D-O possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G-O and G-D-O exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.
我们报告了在等双轴应变下，氧分子吸附在不同石墨烯（包括原始石墨烯（G-O）、氮（N）/硼（B）掺杂石墨烯（G-N/B-O）和缺陷石墨烯（G-D-O））上的结构、力学和电子性质的第一性原理计算。我们的计算结果表明，G-D-O具有最高的结合能，这表明它具有最高的稳定性。此外，当压缩应变大于2%时，这四种结构的稳定性会大幅增强。另外，G-O和G-D-O的带隙呈现直接和间接跃迁。我们的工作旨在通过应变工程来控制基于石墨烯的结构和电子性质，这将为新型弹性半导体器件的应用提供启示。
