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Modulation effect of hydrogen and fluorine decoration on the surface work function of BN sheets
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Figures

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FIG. 1.

Structure and magnetism of the systems studied. D BN is the distance between B and N sublayers. B-N, B-H, B-F and N-H are the bond lengths of the structures. NM, FM and AM represents the three magnetic configurations. The magnetic orders of the FM systems are indicated by (red) arrows. The unit of the bond length and D BN is Å.

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FIG. 2.

Average planar electrostatic potentials (APEPs) of all H/F-decorated systems.

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FIG. 3.

Difference charge density of all H/F-decorated systems. The unit is eV/Å. Positive (red) and negative (blue) values represent the electron gain and depletion, respectively.

Tables

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Table I.

Summary of work function, electronic and structure properties of the systems studied. Space group (SG), structural parameters (SP), Gibbs energy (GE), band gap and the work function of the structures of BN sheets and corresponding H/F-decorated systems on the B (W B ) and N (W N ) sides. ΔW BN is the difference of the work function between the B and N sides. In the band gap column, I and d denote the indirect and direct band gap, respectively.

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Table II.

Work functions of the de-decorated structures. ΔW BB and ΔW NN is the difference of the work function between the decorated and de-decorated structures at the B and N sides, respectively. The unit is eV.

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/content/aip/journal/adva/2/2/10.1063/1.4719097
2012-05-10
2014-04-21

Abstract

Using first-principles calculations within the framework of density-functional theory, we studied the modulation effect of hydrogen/fluorine chemical decoration on the surface work function of BN sheets. We found that the difference in the work function (ΔW BN ) between two surfaces of the chair structure varies with the different decoration. Geometric distortion and chemical effects cause opposite modulation effects, and the chemical effect plays a leading role by inducing charge redistribution in the system.

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Scitation: Modulation effect of hydrogen and fluorine decoration on the surface work function of BN sheets
http://aip.metastore.ingenta.com/content/aip/journal/adva/2/2/10.1063/1.4719097
10.1063/1.4719097
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