CN110400609A - The prediction technique of Nano diamond rare earth vacancy colour center performance - Google Patents
The prediction technique of Nano diamond rare earth vacancy colour center performance Download PDFInfo
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- CN110400609A CN110400609A CN201910688087.9A CN201910688087A CN110400609A CN 110400609 A CN110400609 A CN 110400609A CN 201910688087 A CN201910688087 A CN 201910688087A CN 110400609 A CN110400609 A CN 110400609A
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- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
Abstract
The present invention relates to a kind of prediction techniques of Nano diamond rare earth vacancy colour center performance, in turn include the following steps: building model, analyzes result and draws a conclusion theoretical calculation.The prediction technique of Nano diamond rare earth vacancy colour center performance of the invention, calculating is quick, result is accurate, not only can verify and parse experimental result, but also can prepare Nano diamond rare earth vacancy colour center to laboratory and provide direct theoretical direction；This method does not need a large amount of experimental material and instrument, has the advantages that low cost, high efficiency, free of contamination, saves human and material resources and financial resources, can assist the research of single-photon source, provide basis for quantum information area research.Rare earth element has the advantages that unique luminous as optical material, and the present invention combines application of these advantages in Nano diamond colour center, and predicts its advantageous property in Nano diamond colour center.
Description
Technical field
The invention belongs to micro-nano opto-electronic devices and photonic device field of engineering technology, and in particular to a kind of Nano diamond
The prediction technique of rare earth vacancy colour center performance.
Background technique
Single-photon source is the important foundation of quantum information technology (quantum communication, quantum calculation).China's quantum is logical in recent years
The development of news technology is very rapid.First item commercialization quantum communications main line (Hangzhou-Shanghai) has opened operation.However, China about
The research of single-photon source preparation aspect is relatively fewer.The institute, study group of many quantum communication technologies in China and single-photon source performance
The single-photon source used is all from foreign countries.Therefore, shaping up for China's quantum information technology, it should reinforce monochromatic light energetically
The research of component preparation aspect.
Diamond is the insulating material of a kind of broad-band gap, high rigidity, highly thermally conductive property, has good physics and chemistry
The property of aspect, is widely used in the environment of high energy, high frequency, high temperature and the high and new technologies such as high-power electronic device are led
Domain.Diamond is all the different colors such as presentation grey, yellow, yellow green, pink colour, brown under normal circumstances, but pure
Diamond should be it is colorless and transparent, due to nature diamond in forming process there is various types of defect and impurities,
It is colorless and transparent that the color for causing diamond to show not is that pure diamond is presented, and people are containing leading to Buddha's warrior attendant
The point defect that different colours are presented in stone is known as diamond colour center.The research of diamond colour center is all never interrupted all the time,
Not only the application in terms of the other diamond coloring of Gem Grade, diamond colour center still generate and control photonic quantum state to meaning
Excellent material, diamond colour center can generate stable single-photon source at normal temperature, so that diamond colour center is in Quantum Spin
Electronics, photonics, biomedicine mark and Magnetic Sensor, the quantum calculation equipment of various spin information equipment high sensitivity
Etc. be widely used.
Summary of the invention
An object of the present invention is to provide a kind of prediction techniques of Nano diamond rare earth vacancy colour center performance.
A kind of prediction technique of Nano diamond rare earth vacancy colour center performance of the invention, in turn includes the following steps: structure
Established model, theoretical calculation analyze result and draw a conclusion.
The prediction technique of Nano diamond rare earth vacancy colour center performance of the invention, calculating is quick, result is accurate, not only may be used
To verify and parse experimental result, and Nano diamond rare earth vacancy colour center can be prepared to laboratory, direct theory is provided
Guidance；This method does not need a large amount of experimental material and instrument, has the advantages that low cost, high efficiency, free of contamination, saves people
Power, material resources and financial resources can assist the research of single-photon source, provide basis for quantum information area research.Rare earth element has
As the unique luminous advantage of optical material, the present invention combines application of these advantages in Nano diamond colour center, and predicts
Its advantageous property in Nano diamond colour center.
In addition, the prediction technique of above-mentioned Nano diamond rare earth vacancy colour center performance of the invention, can also have as follows
Additional technical characteristic:
Further, the prediction technique of the Nano diamond rare earth vacancy colour center performance, includes the following steps: to construct
Model: first according to bond distance's difference of carbon atom in the rare earth element of doping and diamond, judge structural configuration that may be present；
Theoretical calculation: and then calculate the Formation energy and electronic property of Cohesive Energy, each valence state；Analysis result: pass through again
Electronic property analyzes the bonding situation in rock-steady structure between each atom, then judges that energy level is distributed by analyzing zero point transition energy
Feature estimates the energy differences between energy level, then the photon energy and wavelength of release are estimated by the energy differences between energy level,
And it draws a conclusion based on the analysis results.
Further, the rare earth element includes at least one of lanthanide series or a variety of.
Further, the rare earth element can also be the complex doping structure of rare earth element and other elements.
Further, the rare earth element is carried out on the basis of Nano diamond surpasses born of the same parents.
Further, the 4x2x2 that the Nano diamond surpasses that born of the same parents include 128 carbon atoms surpasses born of the same parents, obtains after the completion of relaxation
The lattice constant of diamond
Further, when carrying out the theoretical calculation, the interaction use of ion core and valence electron is sewed and adds plane
Wave method describes, and for exchange correlation functional using the PBE method in local density functional, parameter setting is that plane wave truncation can be
350eV, the energy convergence of ion step are to generate k point in Monkhorst-Pack method, when calculating k point be set as 5 × 5 ×
5, iterative process energy convergence 1 × 10-4eV。
Further, the electronic property include charge density, differential charge density, bader electronics cloth inning analysis and
Band structure.
Further, in the building model step, modeling software uses Materials Stuido software, described
By calculating in step, software for calculation is soft using Vienna Ab-initio Simulation Package software and VESTA
Part.
Additional aspect and advantage of the invention will be set forth in part in the description, and will partially become from the following description
Obviously, or practice through the invention is recognized.
Detailed description of the invention
Fig. 1 is the prediction technique flow chart of Nano diamond rare earth vacancy colour center (ReV) performance in the embodiment of the present invention；
Fig. 2 is that diamond Eu vacancy defect Eu atom is located at empty centrical structural model in the embodiment of the present invention；
Fig. 3 (a) is diamond EuV colour center Eu atom and surrounding C atomic bonding structure in the embodiment of the present invention；
Fig. 3 (b) is diamond EuV colour center charge density figure in the embodiment of the present invention；
Fig. 3 (c) is diamond EuV colour center three-dimensional differential charge density figure in the embodiment of the present invention；
Fig. 4 (a) is the band structure that diamond EuV colour center is spun up in the embodiment of the present invention；
Fig. 4 (b) is that diamond EuV colour center spins downward band structure in the embodiment of the present invention；
Fig. 5 is that diamond EuV colour center calculates gained zero point transition energy in the embodiment of the present invention.
Specific embodiment
The embodiment of the present invention is described below in detail, examples of the embodiments are shown in the accompanying drawings, wherein from beginning to end
Same or similar label indicates same or similar element or element with the same or similar functions.Below with reference to attached
The embodiment of figure description is exemplary, it is intended to is used to explain the present invention, and is not considered as limiting the invention.
A kind of prediction technique of Nano diamond rare earth vacancy colour center performance of the invention, in turn includes the following steps: structure
Established model, theoretical calculation analyze result and draw a conclusion.The step is specifically, building model: first according to the rare earth of doping
Bond distance's difference of carbon atom, judges structural configuration that may be present in element and diamond；Theoretical calculation: and then calculate crystal
In conjunction with energy, the Formation energy and electronic property of each valence state；It analyzes result: being analyzed again by electronic property each in rock-steady structure
Then bonding situation between atom judges energy level characteristic distributions by analyzing zero point transition energy, estimate the energy between energy level
Difference, then by the photon energy and wavelength of the energy differences estimation release between energy level, and draw a conclusion based on the analysis results.
Advantageously, the rare earth element includes at least one of lanthanide series or a variety of.
Advantageously, the rare earth element can also be the complex doping structure of rare earth element and other elements.
Advantageously, the rare earth element is carried out on the basis of Nano diamond surpasses born of the same parents.
Advantageously, the 4x2x2 that the Nano diamond surpasses that born of the same parents include 128 carbon atoms surpasses born of the same parents, and gold is obtained after the completion of relaxation
The lattice constant of hard rock
Advantageously, when carrying out the theoretical calculation, the interaction use of ion core and valence electron is sewed and adds plane wave
Method describes, and for exchange correlation functional using the PBE method in local density functional, parameter setting is that plane wave truncation can be
350eV, the energy convergence of ion step are to generate k point in Monkhorst-Pack method, when calculating k point be set as 5 × 5 ×
5, iterative process energy convergence 1 × 10-4eV。
Advantageously, the electronic property includes charge density, differential charge density, the analysis of bader electronics cloth inning and energy
Band structure.
Advantageously, in the building model step, modeling software uses Materials Stuido software, in institute's review
It calculates in step, software for calculation uses Vienna Ab-initio Simulation Package software and VESTA software.
Below by specific embodiment the present invention is described in detail:
The present invention is the prediction technique of a kind of Nano diamond rare earth vacancy colour center (ReV) performance, process such as Fig. 1 institute
Show.In this invention, embodiment is illustrated using rare earth elements europium element, and explanation Nano diamond europium vacancy colour center is simultaneously unlimited
System is applied to Nano diamond europium vacancy colour center.
Three kinds of structures that may be present are determined according to the atomic radius of rare earth elements europium element and diamond carbon atom, are utilized
Modeling software Materials Studio constructs model as shown in Figure 2, and respectively Eu atom is located at bivacancy center (EuV), Eu
Atom substitutes 2 vacancy C (Eu2V) and Eu atom around C and substitutes 3 vacancy C (Eu3V) around C, saves as cif file
Format；Vasp file format is converted to using VESTA software, utilizes Vienna Ab-initio Simulation Package
(VASP) software calculates three kinds of model system gross energies, obtains the combination energy of three kinds of models and the formation energy of different valence state, such as
Shown in the following table 1:
The different types of Eu vacancy defect of table 1 and corresponding diamond vacancy surpass born of the same parents' total energy, in conjunction with energy and formation energy
In conjunction with can meaning be the power of bonding, in conjunction with can be bigger, structure be more stable, determines that Eu atom is located at bivacancy
Structural model (in conjunction with that can be 7.45eV) combine can relative to other two kinds of structures combination can (7.43eV and 7.41eV) most
Greatly, it can be determined that the structure that Eu atom is located at bivacancy centre bit (EuV) is the most stable.Form the formation hardly possible that can express substance
Easy degree, being formed can be smaller, more easy to form.In most stable of EuV structure, 0 valence forms energy (8.16eV) minimum, is easiest to
It is formed.So that it is determined that final structure is the EuV structure of 0 valence state.
Utilize the bond distance and bond angle situation of VESTA Software on Drawing and measurement EuV structure, microstructure such as Fig. 3 (a) institute
Show, design parameter is as shown in table 2 below；CHGCAR file is calculated using VASP, utilizes VESTA Software on Drawing charge density figure
And three-dimensional differential charge density figure, as shown in Fig. 3 (b) (c)；Bader charge transfer event is calculated using VASP, it is as follows
Shown in table 3.
Bond distance's bond angle of Eu atom and C atom adjacent in 2 diamond EuV structure of table
3 Eu atom of table and surrounding C atom bader charge analysis
| # | Electron number before bonding | Electron number after bonding | Gain and loss situation |
| 22#C | 3.952 | 4.129 | +0.177 |
| 23#C | 3.951 | 4.178 | +0.227 |
| 34#C | 3.953 | 4.159 | +0.206 |
| 56#C | 3.953 | 4.159 | +0.206 |
| 68#C | 3.961 | 4.178 | +0.217 |
| 69#C | 3.943 | 4.129 | +0.186 |
| Eu | 17 | 15.781 | -1.219 |
According to Eu atom shown in table 2 and surrounding C atomic distance less than two atom covalence radiusI.e. it is believed that at
Key；It is shifted according to electron exchange situation electronics in the bader charge analysis of table 3, charge density figure is shallow in Fig. 3 (b)
Color Regional Representative's electronics is less, and darker regions represent that electronics is more, illustrates that the charge around Eu atom turns to C atom, present from
Sub- property feature, it is possible to which determining 6 C atoms of Eu atom and surrounding neighbour, there is share electron pairs；Three-dimensional differential charge
Charge shifts in density map 3 (c), and with surrounding C atom there are differential charges for Eu atom as seen from the figure, and is Eu original
Charge number near son is reduced, and the charge number near C atom increases and (increases charge and tangentially wrap up C atom), illustrate Eu atom with
Electronics transfer occurs for surrounding C atom.The mark that electronics transfer is bonding occurs, confirms this stable structure bonding.This is subsequent electricity
The correctness of computation model provides basis in sub- performance.
EuV structure energy band diagram is calculated using VASP software, as shown in Figure 4.The energy band for spinning downward and the energy spun up
Band difference is very big.Band-gap energy is 0.42eV in the energy band spun up, and energy level all cleaves, and occupies state a and unoccupied states energy
Grade ex, eyEnergy differences are larger, these conditions are conducive to the formation of colour center.And the downward band structure that spins is due to defect level
It winds and more intensive, is generated without independent energy level, energy difference is smaller, is not suitable for use in diamond colour center.Therefore this
In estimation spin up the zero point transition energy of colour center, be also zero-phonon line (Zero phonon Line, ZPL) energy, make
Level structure is as shown in Figure 5.A in Fig. 51Represent ground state level, a2It is an existing metastable state between the ground and excited states
Energy level, e represent excited level, wherein (a between the non-occupied energy level spun up and occupied energy level1→ e) electron transition
It can be theoretically corresponding to the zero-phonon line energy experimentally observed, diamond EuV colour center meets the structure there are intermediate level
Feature, this feature may result in electron transition process relaxation to metastable state, influence the quantum efficiency of photon generation.Estimation
Zero point transition energy (ZPL) is 1.99eV, estimates that the photon wavelength of excitation is 623nm, with Magyar Andrew's et al.
It is measured in experiment described in Synthesis of luminescent europium defects in diamond article to estimate
The photon wavelength for calculating excitation is that 620nm is essentially identical.
To sum up, the prediction technique of Nano diamond rare earth vacancy colour center performance of the invention, calculating is quick, result is accurate,
Experimental result not only can be verified and be parsed, but also Nano diamond rare earth vacancy colour center can be prepared to laboratory and provided directly
Theoretical direction；This method does not need a large amount of experimental material and instrument, has the advantages that low cost, high efficiency, free of contamination, section
Human and material resources and financial resources have been saved, the research of single-photon source can be assisted, provide basis for quantum information area research.Rare earth member
Plain to have the advantages that be used as optical material unique luminous, the present invention combines application of these advantages in Nano diamond colour center,
And predict its advantageous property in Nano diamond colour center.
In the description of this specification, reference term " one embodiment ", " some embodiments ", " example ", " specifically show
The description of example " or " some examples " etc. means specific features, structure, material or spy described in conjunction with this embodiment or example
Point is included at least one embodiment or example of the invention.In the present specification, schematic expression of the above terms are not
It must be directed to identical embodiment or example.Moreover, particular features, structures, materials, or characteristics described can be in office
It can be combined in any suitable manner in one or more embodiment or examples.In addition, without conflicting with each other, the skill of this field
Art personnel can tie the feature of different embodiments or examples described in this specification and different embodiments or examples
It closes and combines.
Although the embodiments of the present invention has been shown and described above, it is to be understood that above-described embodiment is example
Property, it is not considered as limiting the invention, those skilled in the art within the scope of the invention can be to above-mentioned
Embodiment is changed, modifies, replacement and variant.
Claims (9)
1. a kind of prediction technique of Nano diamond rare earth vacancy colour center performance, which is characterized in that in turn include the following steps: structure
Established model, theoretical calculation analyze result and draw a conclusion.
2. the prediction technique of Nano diamond rare earth according to claim 1 vacancy colour center performance, which is characterized in that including
Following steps:
Building model: first according to bond distance's difference of carbon atom in the rare earth element of doping and diamond, judge that may be present
Structural configuration；
Theoretical calculation: and then calculate the Formation energy and electronic property of Cohesive Energy, each valence state；
It analyzes result: again by the bonding situation between each atom in electronic property analysis rock-steady structure, then passing through analysis zero
Point transition energy judges energy level characteristic distributions, estimates the energy differences between energy level, then pass through the energy differences estimation between energy level
The photon energy and wavelength of release, and draw a conclusion based on the analysis results.
3. the prediction technique of Nano diamond rare earth according to claim 1 or 2 vacancy colour center performance, which is characterized in that
The rare earth element includes at least one of lanthanide series or a variety of.
4. the prediction technique of Nano diamond rare earth according to claim 1 or 2 vacancy colour center performance, which is characterized in that
The rare earth element can also be the complex doping structure of rare earth element and other elements.
5. the prediction technique of Nano diamond rare earth according to claim 1 or 2 vacancy colour center performance, which is characterized in that
The rare earth element is carried out on the basis of Nano diamond surpasses born of the same parents.
6. the prediction technique of Nano diamond rare earth according to claim 5 vacancy colour center performance, which is characterized in that described
Nano diamond surpass born of the same parents include 128 carbon atoms 4 × 2 × 2 surpass born of the same parents, the lattice constant of diamond is obtained after the completion of relaxation
7. the prediction technique of Nano diamond rare earth according to claim 1 or 2 vacancy colour center performance, which is characterized in that
When carrying out the theoretical calculation, to the interaction of ion core and valence electron using sewing plus plane-wave method describes, exchange
Functional is associated with using the PBE method in local density functional, parameter setting is that plane wave truncation can be 350eV, the energy of ion step
Measuring convergence is to generate k point in Monkhorst-Pack method, and k point is set as 5 × 5 × 5 when calculating, and iterative process energy is received
Hold back standard 1 × 10-4eV。
8. the prediction technique of Nano diamond rare earth according to claim 2 vacancy colour center performance, which is characterized in that described
Electronic property includes charge density, differential charge density, the analysis of bader electronics cloth inning and band structure.
9. the prediction technique of Nano diamond rare earth according to claim 2 vacancy colour center performance, which is characterized in that in institute
It states in building model step, modeling software uses Materials Stuido software, calculates in step in institute's review, software for calculation
Using Vienna Ab-initio Simulation Package software and VESTA software.
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Cited By (1)
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