Acta Physica Sinica, Volume. 69, Issue 5, 056301-1(2020)
Figures & Tables(10)
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)
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.
Fig. 6. Reduction and oxidation potentials of CB and VB edges of all chemically decorated GeTe.
Table 1.
Structural parameters for all chemically decorated GeTe.
晶体的结构参数及吸附能
View tableView in ArticleTable 1.
Structural parameters for all chemically decorated GeTe.
晶体的结构参数及吸附能
Structure (a/b)/Å θ/(°) l/Å l1/Å l2/Å σ/Å Ef/eV GeTe 3.95 91.22 2.76 — — 1.56 — fH-GeTe 5.09 119.92 2.94 1.60 1.69 –0.08 –5.80 fF-GeTe 4.18 93.08 2.88 1.79 2.04 1.58 –7.45 hH-GeTe-hF 4.02 92.04 2.97 1.59 2.08 1.56 –5.79 hF-GeTe-hH 5.21 119.99 3.01 1.81 1.69 –0.03 –7.74
Table 2.
The effective mass for all chemically decorated GeTe.
半导体的载流子有效质量
View tableView in ArticleTable 2.
The effective mass for all chemically decorated GeTe.
半导体的载流子有效质量
Effective mass GeTe fH-GeTe fF-GeTe hH-GeTe-hF hF-GeTe-hH $ m_{\rm h}^*/m_0 $ 0.54 0.24 0.23 1.50 0.30 $ m_{\rm e}^*/m_0 $ 0.52 0.39 0.27 0.91 0.49 D 1.04 1.63 1.17 1.65 1.63
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
View tableView in ArticleTable 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
Structure GeTe fH-GeTe fF-GeTe hH-GeTe-hF hF-GeTe-hH $ \chi $ 5.03 6.01 7.23 6.59 6.59 CB/eV –0.37 0.76 2.68 1.74 1.28 VB/eV 1.42 2.25 2.79 2.44 2.90
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Wen-Yu Fang, Peng-Cheng Zhang, Jun Zhao, Wen-Bin Kang.
Paper Information
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Received: Sep. 14, 2019
Accepted: --
Published Online: Nov. 18, 2020
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