[20a-E312-1~10] 6.2 Carbon-based thin films

▲ [20a-E312-5] Interaction between Boron Nitride and H-terminated (111) Diamond Surface: A First-Principles Investigation

〇(P)Sushma Yadav¹, Tsuyoshi Miyazaki¹ (1.International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan)

Keywords:First-principles DFT, diamond, boron nitride

With the aim of better understanding recent experimental results [1] on field effect transistors (FETs), we performed density functional theory (DFT) calculations on hydrogen-terminated (111) diamond surface with hexagonal boron nitride (BN). In our work, atomic structures and electronic properties of the nanostructures of BN on the hydrogen-terminated (111) diamond surface will be addressed using first-principles DFT based simulation code CONQUEST. The small lattice mismatch of about 0.5% between BN and the H-terminated (111) diamond surface is predicted in good agreement with previous experiments [2,3]. The binding energies of the various stacking patterns, the density of states, and the charge density distribution [see Fig.1] are calculated and analyzed. It turns out that weak van der Waals interactions dominate for BN on these H-terminated (111) diamond surface. Our results provide a better understanding of the interfacial properties of BN/H-diamond and pave the way to further design field effect transistors (FETs) having high mobility and high carrier density in nanoelectronics.
This work is partly supported by the New Energy and Industrial Technology Development Organization of Japan (NEDO) Grant (P16010).
References:1. T. Yamaguchi and co-workers, APL Materials 6, 111105 (2018). 2. R. Reeber and K. Wang, J. Electron. Mater. 25, 63 (1996). 3. W. Paszkowicz, J. B. Pelka, M. Knapp, T. Szyszko, and S. Podsiadlo, Appl. Phys. A 75, 431(2002).