Hembram Kailash Pati Shiva Sankar, Park Jeongwon, Lee Jae-Kap
Center for Opto-Electronic Materials and Devices, Korea Institute of Science and Technology, Seoul, 02792, Republic of Korea.
School of Electrical Engineering and Computer Science, University of Ottawa, Ottawa, Ontario, K1N 6N5, Canada.
ChemistryOpen. 2024 Mar;13(3):e202300121. doi: 10.1002/open.202300121. Epub 2023 Nov 21.
We elucidate the doping mechanism of suitable elements into borophene with first-principles density functional theory calculation. During doping with nitrogen (N), the sp orbitals are responsible for arranging themselves to accommodate the electron of the N atom. Doping dramatically changes structure and electronic properties from corrugated and metallic borophene to flat and insulating h-BN with 100 % N-doping. We extend the mechanism of N-doping in borophene to doping of non-metallic and metallic ad-atoms on borophene. Our findings will help to design boron-based 2D materials.
我们通过第一性原理密度泛函理论计算阐明了合适元素掺入硼烯的掺杂机制。在氮（N）掺杂过程中，sp轨道负责自行排列以容纳N原子的电子。掺杂显著改变了结构和电子性质，从波纹状的金属硼烯变为100% N掺杂的平面绝缘h-BN。我们将硼烯中N掺杂的机制扩展到硼烯上非金属和金属吸附原子的掺杂。我们的发现将有助于设计基于硼的二维材料。
