Outstanding elastic, electronic, transport and optical properties of a novel layered material C₄F₂: first-principles study

Abstract

Motivated by transformation of AB-stacking bilayer graphene into fluorinated single-layer diamond (fluorinated diamane C4F2), we investigate the structural, elastic, electronic, transport, and optical properties of fluorinated diamane C4F2 using density functional theory.

First-Principles Study on the Nanofriction Properties of Diamane: The Thinnest Diamond Film

“…We first optimized the structures of the diamane, as shown in Figure 1 . The calculated in-plane lattice constants are 2.52 and 2.56 Å for H-diamane and F-diamane, respectively, which are very close to other computational and experimental results [ 11 , 14 , 16 , 17 , 44 ]. The two systems exhibit almost identical interlayer C-C bond lengths of 1.56 Å, which is very close to the value of bulk diamond.…”

“…As the thinnest diamond film, diamane exhibits excellent physical and chemical characteristics. DFT calculations have revealed that diamane has a better band gap than graphene, and this band gap can be further tuned over a wide range by using doping [ 15 ], an external electrical field [ 4 ], and surface functionalization [ 3 , 11 , 12 , 16 , 17 ]. Cheng et al showed that diamane has lower effective masses of conduction electrons than those in bulk diamond, making it an alternative material for electronic applications [ 18 ].…”

Degenerate p-Type and n-Type Doping of Diamane by Molecular Adsorption

“…For pristine Hdiamane and F-diamane, the adsorption peaks with high absorption intensity are mainly in the ultraviolet region, which is consistent with previous results. 41,51 After molecular adsorption, in the x direction, the new absorption peaks appear in the infrared and visible regions (∼1.1−1.4 and ∼2.5−2.9 eV) for H-diamane with molecular adsorption and in the visible region (∼2.7−3.1 eV) for F-diamane with molecular adsorption; then, the optical absorption increases significantly in the visible-light region. Due to the slight anisotropy of molecules along the x and y directions, the absorption spectra in the two directions present similar characteristics.…”

Structural stability and electronic and mechanical properties of nitrogen- and boron-doped fluorinated diamane

“…11 F-diamane shows excellent elastic, electronic, transport and optical properties. 12 Furthermore, surface functionalization (such as Cl, O, and N) could effectively modulate the structural and electronic properties. [13][14][15] Since B and N atoms have comparable radii to C atoms, they are conventional dopants to obtain semiconductor characteristics and thus expand the application of bulk diamond.…”

“…11 F-diamane shows excellent elastic, electronic, transport and optical properties. 12 Furthermore, surface functionalization (such as Cl, O, and N) could effectively modulate the structural and electronic properties. 13–15…”