Outstanding elastic, electronic, transport and optical properties of a novel layered material C 4 F 2 : first-principles study

• Published in: RSC advances 2021-07, Vol.11 (38), p.23280-23287
• Main Authors: Vu, Tuan V, Phuc, Huynh V, Ahmad, Sohail, Nha, Vo Quang, Van Lanh, Chu, Rai, D P, Kartamyshev, A I, Pham, Khang D, Nhan, Le Cong, Hieu, Nguyen N
• Format: Article
• Language: English
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/D1RA04065K

Motivated by very recent successful experimental transformation of AB-stacking bilayer graphene into fluorinated single-layer diamond (namely fluorinated diamane C F ) [P. V. Bakharev, M. Huang, M. Saxena, S. W. Lee, S. H. Joo, S. O. Park, J. Dong, D. C. Camacho-Mojica, S. Jin, Y. Kwon, M. Biswal, F. Ding, S. K. Kwak, Z. Lee and R. S. Ruoff, , 2020, , 59-66], we systematically investigate the structural, elastic, electronic, transport, and optical properties of fluorinated diamane C F by using density functional theory. Our obtained results demonstrate that at the ground state, the lattice constant of C F is 2.56 Å with chemical bonding between the C-C interlayer and intralayer bond lengths of about 1.5 Å which are close to the C-C bonding in the bulk diamond. Based on calculations for the phonon spectrum and molecular dynamics simulations, the structure of C F is confirmed to be dynamically and thermally stable. C F exhibits superior mechanical properties with a very high Young's modulus of 493.19 N m . Upon fluorination, the formation of C-C bonding between graphene layers has resulted in a comprehensive alteration of electronic properties of C F . C F is a direct semiconductor with a large band gap and phase transitions are found when a biaxial strain or external electric field is applied. Interestingly, C F has very high electron mobility, up to 3.03 × 10 cm V s , much higher than other semiconductor compounds. Our findings not only provide a comprehensive insight into the physical properties of C F but also open up its applicability in nanoelectromechanical and optoelectronic devices.