Wen-Yu Fang, Peng-Cheng Zhang, Jun Zhao, Wen-Bin Kang. Electronic structure and photocatalytic properties of H, F modified two-dimensional GeTe [J]. Acta Physica Sinica, 2020, 69(5): 056301-1
- Acta Physica Sinica
- Vol. 69, Issue 5, 056301-1 (2020)
Fig. 1. The optimized geometric structures: (a) side view of GeTe; (b) top view of fH-GeTe; (c) side view of fH-GeTe; (d) side view of hH-GeTe-hF; (e) side view of hF-GeTe-hH; (f) K point path.
Fig. 2. Phonon dispersion: (a) GeTe; (b) fH-GeTe; (c) fF-GeTe; (d) hH-GeTe-hF; (e) hF-GeTe-hH.
Fig. 3. Variation of the total energy in the molecular dynamics simulation at 500 K for: (a) GeTe; (b) fH-GeTe; (c) fF-GeTe; (d) hH-GeTe-hF; (e) hF-GeTe-hH, during a timescale of 2.5 ps. The insets are the top (left panel) and side (right panel) views of the atomic structure snapshots taken from the molecular dynamics simulation.
Fig. 4. Band structure and density of states: (a) GeTe; (b) fH-GeTe; (c) fF-GeTe; (d) hH-GeTe-hF; (e) hF-GeTe-hH.
Fig. 5. Electron density difference
: (a) GeTe; (b) fH-GeTe; (c) fF-GeTe; (d) hH-GeTe-hF; (e) hF-GeTe-hH.
: (a) GeTe; (b) fH-GeTe; (c) fF-GeTe; (d) hH-GeTe-hF; (e) hF-GeTe-hH. Fig. 6. Reduction and oxidation potentials of CB and VB edges of all chemically decorated GeTe.
Fig. 7. Absorption spectra of all chemically decorated GeTe.
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Table 1.
Structural parameters for all chemically decorated GeTe.
晶体的结构参数及吸附能
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Table 2.
The effective mass for all chemically decorated GeTe.
半导体的载流子有效质量
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Table 3.
Reduction and oxidation potentials of CB and VB edges of all chemically decorated GeTe.
半导体的导带和价带的带边电势
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