Regulation of the photoelectric properties of graphene by metal atoms: the first principles calculation

Fig. 1. The 4×4×1structures of graphene adsorbing metal atom at different adsorption sites (the gray balls represent carbon atoms, and the yellow ones represent adsorbed atoms) (a) top view, (b) side view

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Fig. 2. Energy band structures of pristine graphene and graphene absorbed with different metal atoms( the blue solid lines represent K point of the Brillouin zone, the blue dashed line at 0 eVrepresents the Fermi level)

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Fig. 3. PDOS of graphene absorbed with different metal atoms. Note: the black solid line at 0 eV represents the Fermi level

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Fig. 4. Work function(Ф) of graphene absorbed with different metal atoms

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Fig. 5. Optical properties of graphene absorbed with different metal atoms. (a) real part of dielectric function, (b) imaginary part of dielectric function, (c) absorption, and (d) reflectivity

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Table 1. The binding energies of metal atoms adsorbs at different sites of graphene (E_b/ eV). Notes: H represents hollow site, T represents top site, and B represents bridge site.

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Table 1. The binding energies of metal atoms adsorbs at different sites of graphene (E_b/ eV). Notes: H represents hollow site, T represents top site, and B represents bridge site.

	Adsorption site	Adatoms
	Adsorption site	Au	Ag	Ti	Pt	Ru	Na	K	Al
Binding energy (E_b/eV)	H	-0.487	-0469	-0.626	-1.014	-0.198	-0.105	-0.321	-0.178
	T	-1.735	-1.529	-0.851	-2.204	-0.954	-0.081	-0.304	-0.135
	B	-2.433	-1.815	-1.017	-2.243	-1.259	-0.047	-0.232	-0.094

Table 2. Number of transferred charges between the adatoms and graphene. Note: positive values represent that charges transfer from adatoms to graphene.
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Table 2. Number of transferred charges between the adatoms and graphene. Note: positive values represent that charges transfer from adatoms to graphene.
Adatoms Au Ag Ti Pt Ru Na K Al
Number of transferred charges 0.26 0.23 2.17 0.17 1.79 1.39 0.99 0.48

Table 3. The distance between the Fermi level and the Dirac cone after graphene adsorbs with different metal atoms (ΔE_F/ eV).
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Table 3. The distance between the Fermi level and the Dirac cone after graphene adsorbs with different metal atoms (ΔE_F/ eV).
Adatoms Au Ag Ti Pt Ru Na K Al
ΔE_F/eV 0.57 0.41 - 0.03 - 1.47 1.44 1.42

Table 4. The static real part of dielectric function ɛ₁(0) of graphene absorbed with different metal atoms.
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Table 4. The static real part of dielectric function ɛ₁(0) of graphene absorbed with different metal atoms.
Adatoms pristine Au Ag Ti Pt Ru Na K Al
ɛ₁(0) 6.56 2.66 2.79 4.47 99.95 9.93 87.82 167.96 74.25

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Jia-Bin LI, Xia-Hua WANG, Wen-Jie WANG. Regulation of the photoelectric properties of graphene by metal atoms: the first principles calculation[J]. Journal of Infrared and Millimeter Waves, 2020, 39(4): 401

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Paper Information

Category: Materials and Devices

Received: Oct. 17, 2019

Accepted: --

Published Online: Sep. 17, 2020

The Author Email: Wen-Jie WANG (wenjie@xpu.edu.cn)

DOI:10.11972/j.issn.1001-9014.2020.04.002

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. The binding energies of metal atoms adsorbs at different sites of graphene (Eb / eV). Notes: H represents hollow site, T represents top site, and B represents bridge site.

Table 1. The binding energies of metal atoms adsorbs at different sites of graphene (Eb / eV). Notes: H represents hollow site, T represents top site, and B represents bridge site.

Table 2. Number of transferred charges between the adatoms and graphene. Note: positive values represent that charges transfer from adatoms to graphene.

Table 2. Number of transferred charges between the adatoms and graphene. Note: positive values represent that charges transfer from adatoms to graphene.

Table 3. The distance between the Fermi level and the Dirac cone after graphene adsorbs with different metal atoms (ΔEF / eV).

Table 3. The distance between the Fermi level and the Dirac cone after graphene adsorbs with different metal atoms (ΔEF / eV).

Table 4. The static real part of dielectric function ɛ1(0) of graphene absorbed with different metal atoms.

Table 4. The static real part of dielectric function ɛ1(0) of graphene absorbed with different metal atoms.

Table 1. The binding energies of metal atoms adsorbs at different sites of graphene (E_b/ eV). Notes: H represents hollow site, T represents top site, and B represents bridge site.

Table 1. The binding energies of metal atoms adsorbs at different sites of graphene (E_b/ eV). Notes: H represents hollow site, T represents top site, and B represents bridge site.

Table 3. The distance between the Fermi level and the Dirac cone after graphene adsorbs with different metal atoms (ΔE_F/ eV).

Table 3. The distance between the Fermi level and the Dirac cone after graphene adsorbs with different metal atoms (ΔE_F/ eV).

Table 4. The static real part of dielectric function ɛ₁(0) of graphene absorbed with different metal atoms.

Table 4. The static real part of dielectric function ɛ₁(0) of graphene absorbed with different metal atoms.