CN108358640A - A kind of preparation process based on the interfaces SrC/PbS Half-metallic - Google Patents
A kind of preparation process based on the interfaces SrC/PbS Half-metallic Download PDFInfo
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- CN108358640A CN108358640A CN201810098307.8A CN201810098307A CN108358640A CN 108358640 A CN108358640 A CN 108358640A CN 201810098307 A CN201810098307 A CN 201810098307A CN 108358640 A CN108358640 A CN 108358640A
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- 238000002360 preparation method Methods 0.000 title claims abstract description 9
- 238000005457 optimization Methods 0.000 claims abstract description 8
- 150000003839 salts Chemical class 0.000 claims abstract description 8
- 239000013078 crystal Substances 0.000 claims abstract description 6
- 238000004364 calculation method Methods 0.000 claims abstract description 4
- 239000004065 semiconductor Substances 0.000 claims description 11
- 239000000203 mixture Substances 0.000 claims description 3
- 125000004429 atom Chemical group 0.000 description 9
- 239000000463 material Substances 0.000 description 5
- 230000008859 change Effects 0.000 description 4
- 238000002347 injection Methods 0.000 description 4
- 239000007924 injection Substances 0.000 description 4
- 238000000034 method Methods 0.000 description 4
- 230000010287 polarization Effects 0.000 description 4
- 238000005516 engineering process Methods 0.000 description 3
- 229910052745 lead Inorganic materials 0.000 description 3
- 229910052723 transition metal Inorganic materials 0.000 description 3
- 150000003624 transition metals Chemical class 0.000 description 3
- 230000000694 effects Effects 0.000 description 2
- 230000005291 magnetic effect Effects 0.000 description 2
- ZEGFMFQPWDMMEP-UHFFFAOYSA-N strontium;sulfide Chemical compound [S-2].[Sr+2] ZEGFMFQPWDMMEP-UHFFFAOYSA-N 0.000 description 2
- 238000004458 analytical method Methods 0.000 description 1
- 230000000903 blocking effect Effects 0.000 description 1
- 125000004432 carbon atom Chemical group C* 0.000 description 1
- 230000000052 comparative effect Effects 0.000 description 1
- 230000001419 dependent effect Effects 0.000 description 1
- 230000005294 ferromagnetic effect Effects 0.000 description 1
- 230000005307 ferromagnetism Effects 0.000 description 1
- PCHJSUWPFVWCPO-UHFFFAOYSA-N gold Chemical compound [Au] PCHJSUWPFVWCPO-UHFFFAOYSA-N 0.000 description 1
- 239000010931 gold Substances 0.000 description 1
- 229910052737 gold Inorganic materials 0.000 description 1
- 230000007246 mechanism Effects 0.000 description 1
- 230000004048 modification Effects 0.000 description 1
- 238000012986 modification Methods 0.000 description 1
- 230000005414 paramagnetic center Effects 0.000 description 1
- 230000000704 physical effect Effects 0.000 description 1
- 230000008569 process Effects 0.000 description 1
- 238000004088 simulation Methods 0.000 description 1
- 239000000243 solution Substances 0.000 description 1
- 238000009987 spinning Methods 0.000 description 1
- 239000000758 substrate Substances 0.000 description 1
- 125000004434 sulfur atom Chemical group 0.000 description 1
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- C—CHEMISTRY; METALLURGY
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- C04B—LIME, MAGNESIA; SLAG; CEMENTS; COMPOSITIONS THEREOF, e.g. MORTARS, CONCRETE OR LIKE BUILDING MATERIALS; ARTIFICIAL STONE; CERAMICS; REFRACTORIES; TREATMENT OF NATURAL STONE
- C04B35/00—Shaped ceramic products characterised by their composition; Ceramics compositions; Processing powders of inorganic compounds preparatory to the manufacturing of ceramic products
- C04B35/515—Shaped ceramic products characterised by their composition; Ceramics compositions; Processing powders of inorganic compounds preparatory to the manufacturing of ceramic products based on non-oxide ceramics
- C04B35/56—Shaped ceramic products characterised by their composition; Ceramics compositions; Processing powders of inorganic compounds preparatory to the manufacturing of ceramic products based on non-oxide ceramics based on carbides or oxycarbides
- C04B35/5607—Shaped ceramic products characterised by their composition; Ceramics compositions; Processing powders of inorganic compounds preparatory to the manufacturing of ceramic products based on non-oxide ceramics based on carbides or oxycarbides based on refractory metal carbides
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- C—CHEMISTRY; METALLURGY
- C04—CEMENTS; CONCRETE; ARTIFICIAL STONE; CERAMICS; REFRACTORIES
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- C04B35/00—Shaped ceramic products characterised by their composition; Ceramics compositions; Processing powders of inorganic compounds preparatory to the manufacturing of ceramic products
- C04B35/622—Forming processes; Processing powders of inorganic compounds preparatory to the manufacturing of ceramic products
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- H—ELECTRICITY
- H01—ELECTRIC ELEMENTS
- H01L—SEMICONDUCTOR DEVICES NOT COVERED BY CLASS H10
- H01L29/00—Semiconductor devices specially adapted for rectifying, amplifying, oscillating or switching and having potential barriers; Capacitors or resistors having potential barriers, e.g. a PN-junction depletion layer or carrier concentration layer; Details of semiconductor bodies or of electrodes thereof ; Multistep manufacturing processes therefor
- H01L29/66—Types of semiconductor device ; Multistep manufacturing processes therefor
- H01L29/66984—Devices using spin polarized carriers
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- H10—SEMICONDUCTOR DEVICES; ELECTRIC SOLID-STATE DEVICES NOT OTHERWISE PROVIDED FOR
- H10N—ELECTRIC SOLID-STATE DEVICES NOT OTHERWISE PROVIDED FOR
- H10N50/00—Galvanomagnetic devices
- H10N50/80—Constructional details
- H10N50/85—Magnetic active materials
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- C—CHEMISTRY; METALLURGY
- C01—INORGANIC CHEMISTRY
- C01P—INDEXING SCHEME RELATING TO STRUCTURAL AND PHYSICAL ASPECTS OF SOLID INORGANIC COMPOUNDS
- C01P2006/00—Physical properties of inorganic compounds
- C01P2006/40—Electric properties
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- Condensed Matter Physics & Semiconductors (AREA)
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Abstract
The invention discloses a kind of preparation processes based on the interfaces SrC/PbS Half-metallic, include the following steps：The first step：The crystal structure for building salt type SrC, optimizes its lattice structure；Second step：In balance lattice constant aeqUnder, the density of states of Sr is calculated and analyzed；Third walks：Structure SrC/PbS (111) four kinds of direction interfacial structure simultaneously optimizes；4th step：The density of states of interfacial structure after calculation optimization is simultaneously analyzed；5th step：By analyzing and comparing, the interfacial structure with semimetal characteristic is obtained；Using the above scheme, structure of the present invention can perform to the plurality of advantages of spin electric device most preferably, have good market application value.
Description
Technical field
The present invention relates to a kind of preparation processes based on the interfaces SrC/PbS Half-metallic.
Background technology
In recent years, efficient spin polarized current is injected to semiconductor, people is caused in spintronics devices field
Great interest.But to the mechanism of this spin polarization injection, people also do not understand completely so far.One chief reason exists
In：During interminable Quantum Transport, spins and produce larger impedance mismatching between injection source and semiconductor substrate.Half gold
Belong to ferromagnet, shows semiconductor or insulating properties on another direction of metallicity due to being shown in a spin direction, cause
100% spin polarization is generated near Fermi surface, therefore regards ideal spin injection source as by people.
Nowadays, it has been found that being permitted multiple material all has above-mentioned half-metallic ferromagnetism, is generated according to its Half-metallic
The reason of it is different, semi-metallic is segmented into two classes.One kind is containing the semimetal of 3d/4d transition metal, and we term it d
Half-metallic ferromagnet, 3d/4d track of the magnetic moment essentially from transition metal.Another kind of half-metallic ferromagnet, that is, organic ferromagnetic
Body, for magnetic moment essentially from the 3d tracks of transition metal or the 2p tracks of light element C, N, the former is non-pure containing paramagnetic center
Organic Ferromagnet still falls within the scope of d half-metallic ferromagnets, and the latter is pure organic ferromagnets, and we term it sp semimetals
Ferromagnet.
In addition, most of half-metallic ferromagnets are applied in spintronics devices in the form of film or multilayer film
It goes, moreover, even if having Half-metallic in bulk, when this half-metallic ferromagnet is fabricated to film or multilayer film,
Its surface or interface zone cannot guarantee that such semimetal behavior still remains.Therefore, study half-metallic ferromagnet surface and
Its interfacial structure, electromagnetic property and its stability with common semiconductor for spintronics devices preparation and apply right and wrong
It is often necessary.
Therefore, prior art method falls behind, and needs to improve.
Invention content
Technical problem to be solved by the invention is to provide a kind of novel preparations based on the interfaces SrC/PbS Half-metallic
Technique.
To achieve the above object, the present invention uses following technical solutions：One kind being based on the interfaces SrC/PbS semimetal
The preparation process of property, includes the following steps：
The first step：The crystal structure for building salt type SrC, optimizes its lattice structure, obtains balance lattice constant
aeq；
Second step：In balance lattice constant aeqUnder, the density of states of SrC is calculated and analyzed, determines bulk
SrC has good Half-metallic；
Third walks：In (111) direction, builds four kinds of interfacial structures of semimetal SrC and semiconductor PbS compositions and carry out excellent
Change, during optimization, the atom site relaxation at five layers of interface or so, other atom sites are fixed；
4th step：The density of states of interfacial structure after calculation optimization is simultaneously analyzed, and interfacial structure is drawn using diagrammatic representation
The density of states, and be compared with the bulk density of states；
5th step：By analyzing and comparing, the interfacial structure with semimetal characteristic is obtained.
Advantageous effect compared with the existing technology is that using the above scheme, the present invention builds new function material film structure,
Based on 100% or the semi-metallic compared with high spin-polarization, spin-dependent transport improved properties are carried out, obtain electronics
All excellent hetero-junctions in terms of structure and transport property two, using the semimetal with 100% spin polarization as polarization current
Injection source can obtain 100% spin polarized current, to which the plurality of advantages of spin electric device be performed to most preferably, tool
There is good market application value.
Description of the drawings
Fig. 1-a are the crystal structure figure of salt type SrC of the present invention；
Fig. 1-b are the density of states curve graph of monolithic structure of the present invention；
Fig. 2 is salt type SrC of the present invention and semiconductor PbS in (111) direction interfacial structural model figure；
Fig. 3 is the total state density curve graph of SrC/PbS of the present invention (111) four kinds of direction interfacial structure；
Fig. 4 is present invention process flow chart.
Specific implementation mode
To facilitate the understanding of the present invention, in the following with reference to the drawings and specific embodiments, the present invention will be described in more detail.
The preferred embodiment of the present invention is given in attached drawing.But the present invention can realize in many different forms, and it is unlimited
In this specification described embodiment.Make to the disclosure on the contrary, purpose of providing these embodiments is
Understand more thorough and comprehensive.
It should be noted that when element is referred to as " being fixed on " another element, it can be directly on another element
Or there may also be elements placed in the middle.When an element is considered as " connection " another element, it can be directly connected to
To another element or it may be simultaneously present centering elements.
Unless otherwise defined, technical and scientific term all used in this specification is led with the technology for belonging to the present invention
The normally understood meaning of technical staff in domain is identical.Used term is only in the description of the invention in this specification
The purpose of description specific embodiment is not intended to the limitation present invention.
A kind of preparation process based on the interfaces SrC/PbS Half-metallic, includes the following steps：
The first step：The crystal structure for building salt type SrC, optimizes its lattice structure, obtains balance lattice constant
aeq；
Second step：In balance lattice constant aeqUnder, the density of states of SrC is calculated and analyzed, determines bulk
SrC has good Half-metallic；
Third walks：In (111) direction, builds four kinds of interfacial structures of semimetal SrC and semiconductor PbS compositions and carry out excellent
Change, during optimization, in order to as close as reality, allow the atom site relaxation of 5 layers of left and right near interface, other
Atom site is fixed；
4th step：The density of states of interfacial structure after calculation optimization is simultaneously analyzed, and interfacial structure is drawn using diagrammatic representation
The density of states, and be compared with the bulk density of states；
5th step：By analyzing and comparing, the interfacial structure with semimetal characteristic is obtained.
The material simulation software WIEN2K of worldwide earthquake disaster (FPLAPW) method based on first principle, I
Simulation calculating is carried out to salt type SrC bulks and its surface nature.Used parameter is as follows：It can related parameter with blocking
RmtKmaxIt is taken as 7.5, the muffin-tin radiuses of Sr, C, Pb and S atom take 2.3a.u., using the exchange of GGA-PBE forms
It is associated with functional and considers relativistic effect, to the k points of interfacial structure first Brillouin-Zone integral setting 12 × 12 × 1, be in harmony certainly
The convergence criterion of cycle is 10-5Ry/f.u.；For the difference of electromagnetic property in comparative descriptions SrC and PbS bulk and interfacial structure
Different, we are also calculated using the property of two kinds of material bulks of parameter pair of above-mentioned setting, in addition to first Brillouin-Zone accumulates
Set up separately be set to 12 × 12 × 12 k points.
First, as shown in Fig. 1-a, we build salt type SrC crystal structures and optimize acquisition its balance lattice it is normal
Number,Based on this, we are using the lattice constant optimized The electromagnetic property of its bulk is calculated,
The density of states is as shown in Fig. 1-b, and from Fig. 1-b, we are clear that the SrC of bulk has apparent semimetal characteristic, i.e., certainly
The channel spun up shows characteristic of semiconductor, and the channel for spinning downward shows metallic character.
Next, we pay close attention to the electromagnetic property of semimetal SrC and the interfaces semiconductor PbS.It is above-mentioned excellent based on us
The monolithic structure of change, we build SrC/PbS (111) four kinds of direction interfacial structure.Fig. 2 be in semimetal SrC C atoms and
Pb atoms in semiconductor PbS are the interfacial structure of boundary layer atom, are denoted as the interfaces C-Pb, are four kinds of interfacial structures, one representatives
Model.For convenience of description, in addition three kinds of structures we be denoted as respectively：The interface C-S, Sr-Pb and Sr-S.Due to four kinds of interfacial structures
Model it is similar, still only draw in fig. 2 the interfaces Ge-As one represent.In addition, for these four boundaries of theoretical modeling
Face structure simultaneously studies its physical property, and it includes 21 atomic layers that we construct one to each hetero-junctions on (111) direction
The film of the PbS symmetry of SrC and 13 atomic layer.Before calculating property, it is excellent that we carry out structure to these four interfaces first
Change：The atom site relaxation of 5 layers of left and right near interface, other atom sites is allowed to fix.After structure optimization, we calculate this four
The electromagnetic property of kind structure, density of states figure are as shown in Figure 3.Meanwhile in order to compare monolithic structure and surface texture electronic property
Difference, also depict the atom density of states of corresponding bulk.From Fig. 3, it may be seen that an exciting phenomenon：C-
The interfaces Pb maintain the semimetal characteristic in bulk, that is, the electronics spun up shows metallic character and the downward electronics that spins
There are one energy gaps near Fermi surface, show insulating properties；However, for other three kinds of interface C-S, the interfaces Sr-Pb and Sr-S,
Due to the presence of interfacial state, the semimetal attribute in bulk is destroyed.It can be seen that by us to four kinds of interfacial structures
Structure and the analysis to its density of states, the interfaces C-Pb can regard the up-and-coming film applied to spintronics devices as
Material.It should be noted that above-mentioned each technical characteristic continues to be combined with each other, the various embodiments not being enumerated above are formed,
It is considered as the range of description of the invention record；Also, for those of ordinary skills, it can be subject to according to the above description
It improves or converts, and all these modifications and variations should all belong to the protection domain of appended claims of the present invention.
Claims (1)
1. a kind of preparation process based on the interfaces SrC/PbS Half-metallic, which is characterized in that include the following steps：
The first step：The crystal structure for building salt type SrC, optimizes its lattice structure, obtains balance lattice constant aeq；
Second step：In balance lattice constant aeqUnder, the density of states of SrC is calculated and analyzed, determines the SrC tools of bulk
There is good Half-metallic；
Third walks：In (111) direction, builds four kinds of interfacial structures of semimetal SrC and semiconductor PbS compositions and optimizes,
During optimization, the atom site relaxation at five layers of interface or so, other atom sites are fixed；
4th step：The density of states of interfacial structure after calculation optimization is simultaneously analyzed, and the state of interfacial structure is drawn using diagrammatic representation
Density, and be compared with the bulk density of states；
5th step：By analyzing and comparing, the interfacial structure with semimetal characteristic is obtained.
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| CN201810098307.8A CN108358640A (en) | 2018-01-31 | 2018-01-31 | A kind of preparation process based on the interfaces SrC/PbS Half-metallic |
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| CN201810098307.8A CN108358640A (en) | 2018-01-31 | 2018-01-31 | A kind of preparation process based on the interfaces SrC/PbS Half-metallic |
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Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2006229049A (en) * | 2005-02-18 | 2006-08-31 | Fdk Corp | (GROUP Mn-V) CO-ADDED GROUP IV MAGNETIC SEMICONDUCTOR |
| CN104953028A (en) * | 2015-06-12 | 2015-09-30 | 许昌学院 | Co2VGa/PbS interface half-metallic preparation technology |
| CN106400119A (en) * | 2016-08-27 | 2017-02-15 | 许昌学院 | Preparation method based on Co2MnGe/GaAs interface semimetal performance |
-
2018
- 2018-01-31 CN CN201810098307.8A patent/CN108358640A/en not_active Withdrawn
Patent Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2006229049A (en) * | 2005-02-18 | 2006-08-31 | Fdk Corp | (GROUP Mn-V) CO-ADDED GROUP IV MAGNETIC SEMICONDUCTOR |
| CN104953028A (en) * | 2015-06-12 | 2015-09-30 | 许昌学院 | Co2VGa/PbS interface half-metallic preparation technology |
| CN106400119A (en) * | 2016-08-27 | 2017-02-15 | 许昌学院 | Preparation method based on Co2MnGe/GaAs interface semimetal performance |
Non-Patent Citations (1)
| Title |
|---|
| G. Y. GAO等人: "Half-metallic sp-electron ferromagnets in rocksalt structure:The case of SrC and BaC", 《CONDENSED MATTER PHYSICS》 * |
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