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Side views of the optimized geometric structures of SH and FH 2D (111)-oriented diamond films. (a) FH of 3-layer diamond film. (b)–(d) SH of 3-, 4-, and 7-layer diamond films, respectively. The carbon atoms are shown in blue and the hydrogen atoms in white, and the corresponding interlayer C–C bond lengths (in Å) are labeled.
Formation energy (FE) as a function of layer number n for the optimized geometric SH and FH 2D diamond films. The lines are the guide for eyes.
PDOSs and spin density pictures of the calculated FH and SH 2D diamond films. All-layer and layer-by-layer PDOSs for the cases of FH diamond with layer number of n = 3 (a) and SH diamond with n = 3 (b) and n = 6 (c). Layer-by-layer PDOSs (i = 1 to n) are taken from the outmost layer on one side to the opposite side in turn. In (a), the black lines are the total DOS and the red (blue) lines are the PDOS of p (s)-orbital electrons. In (b) and (c), the red (green) and black (blue) lines are corresponding PDOS of p (s)-orbital electrons with spin-up and spin-down, respectively. The Fermi level is set to 0 eV. The intensities of the total and partial DOS are normalized. The pictures of spin density for the cases of FH diamond film with n = 3 (a′) and SH diamonds with n = 3 (b′) and n = 6 (c′) labeled with the corresponding magnetic moments around the atoms.
Electronic properties of the calculated FH 2D diamond films dependent on layer number n. (a) The band structure for the case of n = 3. The Fermi level is set to 0 eV. (b) Bandgap as a function of n. The solid line in (b) represents the fitted curve.
Electronic properties of the calculated SH 2D diamond films dependent on layer number n. (a)–(c) The band structures of n = 2, 4, and 7 in turn. The blue (red) lines are the spin up (down) channels. The Fermi level is set to 0 eV. (d) Bandgap as a function of n. The solid line in (d) represents the fitted curve.
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