Zhang Yi-Lin, Yang Ji-Hui, Xiang Hongjun, Gong Xin-Gao
Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433, P. R. China.
Collaborative Innovation Center of Advanced Microstructures, Nanjing 210093, P. R. China.
J Phys Chem Lett. 2021 Jan 14;12(1):576-584. doi: 10.1021/acs.jpclett.0c03333. Epub 2020 Dec 31.
High-performance two-dimensional (2D) field effect transistors (FETs) have a broad application prospect in future electronic devices. The lack of an ideal material system, however, hinders the breakthrough of 2D FETs. Recently, phase engineering offers a promising solution, but it requires both semiconducting and metallic phases of materials. Here we suggest borophenes as ideal systems for 2D FETs by theoretically searching semiconducting phases. Using multiobjective differential optimization algorithms implemented in the IMODE package and the first-principles calculations, we have successfully identified 16 new semiconducting borophenes. Among them, the B-1 borophene is the most stable semiconducting phase, whose total energy is lower than any other known semiconducting borophenes. By considering not only the band alignments but also the lattice matches between semiconducting and metallic borophenes, we then have theoretically proposed several device models of fully boron-sheet-based 2D FETs. Our work provides beneficial ideas and attempts for discovering novel borophene-based 2D FETs.
高性能二维（2D）场效应晶体管（FET）在未来电子设备中具有广阔的应用前景。然而，缺乏理想的材料体系阻碍了二维FET的突破。最近，相工程提供了一种有前景的解决方案，但它需要材料的半导体相和金属相。在这里，我们通过理论上搜索半导体相，提出硼烯作为二维FET的理想体系。使用IMODE软件包中实现的多目标差分优化算法和第一性原理计算，我们成功地识别出16种新的半导体硼烯。其中，B-1硼烯是最稳定的半导体相，其总能量低于任何其他已知的半导体硼烯。通过不仅考虑能带排列，还考虑半导体硼烯和金属硼烯之间的晶格匹配，我们理论上提出了几种基于全硼片的二维FET的器件模型。我们的工作为发现新型硼烯基二维FET提供了有益的思路和尝试。
