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Electronic structures and optical properties of hexagonal boron nitride under hydrostatic pressures
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10.1063/1.3559300
/content/aip/journal/jap/109/7/10.1063/1.3559300
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/7/10.1063/1.3559300

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Lattice constants a and c of h-BN as a function of the external hydrostatic pressure. Inset: c/a value as a function of the hydrostatic pressure.

Image of FIG. 2.
FIG. 2.

(Color online) Ek of the five stackings under different hydrostatic pressures. Inset: Ek of AE with the hydrostatic pressures increasing from 10.76 GPa to 6.35 GPa. The dash line in the inset indicates the thermal energy at room temperature (0.026 eV).

Image of FIG. 3.
FIG. 3.

(Color online) (a) Brillouin zone of h-BN and its high symmetry lines and k-points. Evolution of the CBM and VBM with the increasing hydrostatic pressure for AE (b), AB (c), AD (d), AA (e), and AF (f). The light (green) and dark (blue) balls represent the positions of CBM and VBM, respectively. The light (green) and dark (blue) arrows denote the evolution of the k-point of CBM and VBM with the increasing hydrostatic pressure, respectively.

Image of FIG. 4.
FIG. 4.

(Color online) (a) Bandgap for all the five stackings of h-BN as a function of the hydrostatic pressures. PDOS of the B atom and N atom for AA (b) and AB (c) stacking. (d) Charge density differences of AA in the (110) plane under different hydrostatic pressures. The negative values represent the charge loss, whereas the positive values represent the charge gain. The light (pink) and dark (blue) balls denote the B atoms and N atoms, respectively.

Image of FIG. 5.
FIG. 5.

(Color online) (a) Imaginary part of the dielectric function [] of all the five stackings under the equilibrium volume. The left and right panels denote that the light polarization is perpendicular to the z-axis and parallel to the z-axis, respectively. Label A presents the absorption edge of , and the dash line denotes the absorption edge sequence of the five stackings. (b) Band structures of AA (left panel) and AE (right panel) around the Fermi level with the equilibrium volume.

Image of FIG. 6.
FIG. 6.

(Color online) Imaginary part of the dielectric function with the light polarization perpendicular to the z-axis and parallel to the z-axis under different hydrostatic pressures for AA (a) and AB (b).

Tables

Generic image for table
Table I.

Structural parameters and total energy differences of the optimized five typical h-BN stackings.

Generic image for table
Table II.

k-point of the VBM and CBM in the Brillouin zone and the bandgap of all five h-BN stackings with equilibrium volume.

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/content/aip/journal/jap/109/7/10.1063/1.3559300
2011-04-04
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structures and optical properties of hexagonal boron nitride under hydrostatic pressures
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/7/10.1063/1.3559300
10.1063/1.3559300
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