Luqing Wang1,2,Qunfei Zhou1,2,Qiucheng Li1,Joshua Paul1,2,Mark Hersam1,Pierre Darancet2,Maria Chan2
Northwestern University1,Argonne National Laboratory2
Luqing Wang1,2,Qunfei Zhou1,2,Qiucheng Li1,Joshua Paul1,2,Mark Hersam1,Pierre Darancet2,Maria Chan2
Northwestern University1,Argonne National Laboratory2
Borophene (two-dimensional boron) is unusual among synthesized two-dimensional (2D) materials in its lack of layered 3D bulk counterparts and the richness of 2D allotropes/polymorph. Borophene has also been found to play roles in several important environmental and energy applications, such as CO<sub>2</sub> reduction, hydrogen and oxygen evolution reactions, nitrogen fixation, etc [1]. Up to now, borophene synthesis has been realized on metal substrates. Due to the strong interactions with the substrates, however, the removal of borophene from metals have been difficult. Very recently, it was reported that boride is formed through the reconstruction of the top metal layer mixed with boron during borophene synthesis on Al(111) [2]. Metal borides have the potential to be superior substrates for borophene synthesis and separation. However, the interactions between borophene and borides, and the properties of borophene-boride hetero-structures have been rarely explored. Here, we investigate the properties of borophene-boride hetero-structures. Density functional theory (DFT) calculations are performed to explore their structures, binding energies, charge transfer, and work functions. This work allows us to explore alternative routes of borophene synthesis. <br/> <br/>Acknowledgements <br/>We acknowledge funding from the National Science Foundation MRSEC program under grant number DMR-1720139. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. <br/> <br/>References: <br/>[1] Chand, H., Kumar, A., Krishnan, V., “Borophene and Boron-Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy.” <i>Adv. Mater. Interfaces</i> 2021, 8, 2100045. <br/>[2] Alexei B. Preobrajenski, Andrey Lyalin, Tetsuya Taketsugu, Nikolay A. Vinogradov, and Alexander S. Vinogradov., “Honeycomb Boron on Al(111): From the Concept of Borophene to the Two-Dimensional Boride.” <i>ACS Nano</i> 2021 15 (9), 15153-15165