Pengxiang Bai, Shiying Guo, Shengli Zhang, Hengze Qu, Wenhan Zhou, Haibo Zeng. Electronic band structures and optical properties of atomically thin AuSe: first-principle calculations[J]. Journal of Semiconductors, 2019, 40(6): 062004
- Journal of Semiconductors
- Vol. 40, Issue 6, 062004 (2019)
Fig. 1. (Color online) Structure of (a) bulk AuSe with 2 × 2 × 1 supercell, (b) two dimensional AuSe in top view and (c) side view. (d) Cleavage energy of AuSe monolayer and black phorphous.
Fig. 2. (Color online) (a) Phonon spectrum of AuSe monolayer. (b) Simulation spectrum of Raman shift with exciting wavelength of 514.5 nm at 300 K and corresponding schematic diagram of vibration modes (inset).
Fig. 3. (Color online) Electron localization function (ELF) maps of AuSe monolayer, where blue and red regions denote accumulation and depletion of electrons, respectively.
Fig. 4. (Color online) (a) Computed band structure and density of states (DOS) of AuSe monolayer at HSE06, PBE and PBE+SOC levels, charge density of (b) VBM and (c) CBM, isosurface level is 0.0052 e/bohr3.
Fig. 5. (Color online) Absorption spectrum of AuSe monolayer with incident light perpendicular to the 2D plane (z direction) and along different directions in the plane (x and y directions).
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Table 1. Optimized lattice parameters of AuSe monolayer.
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