CN103984817B - Molecular designing method for dithiafulvalene dye sensitizing agent - Google Patents
Molecular designing method for dithiafulvalene dye sensitizing agent Download PDFInfo
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- CN103984817B CN103984817B CN201410205490.9A CN201410205490A CN103984817B CN 103984817 B CN103984817 B CN 103984817B CN 201410205490 A CN201410205490 A CN 201410205490A CN 103984817 B CN103984817 B CN 103984817B
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- dye
- sulfur
- fulvalene
- molecules
- sensitizer
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- Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
- Y02—TECHNOLOGIES OR APPLICATIONS FOR MITIGATION OR ADAPTATION AGAINST CLIMATE CHANGE
- Y02E—REDUCTION OF GREENHOUSE GAS [GHG] EMISSIONS, RELATED TO ENERGY GENERATION, TRANSMISSION OR DISTRIBUTION
- Y02E10/00—Energy generation through renewable energy sources
- Y02E10/50—Photovoltaic [PV] energy
- Y02E10/542—Dye sensitized solar cells
Abstract
The invention discloses a molecular designing method for a dithiafulvalene (DTF) dye sensitizing agent. The method is characterized in that a density functional theory (DFT) and a time-dependent density functional theory (TD-DFT) are combined with a Tomasi's Polarized Continuum Model (PCM) to research a series of theory design, performance improvement and screening processes of DTF-Cn (n is different and the lengths of conjugate bridges pi are different) pure organic dye sensitizing agent molecules; indexes including rails, energy grade information, an ultraviolet-visible (UV-VIS) absorption spectrum and an excited state service life, an adsorption form, an injection speed of injecting electrons to the surface of a semiconductor from the sensitizing agent and the like of the sensitizing agent molecules are analyzed and compared, so as to realize the molecular design of the dithiafulvalene (DTF) dye sensitizing agent. The invention provides a brand-new material researching form, the research period is short and the cost is low; the material waste and the environmental pollution are reduced; meanwhile, a lot of manpower, material resources and financial resources can be saved; a new target of a current-stage DSSCs (Dye Sensitized Solar Cells) research is met and a brand-new thought is provided for molecular design and development of the dithiafulvalene (DTF) dye sensitizing agent.
Description
Technical field
The present invention relates to solaode organic dyestuff technical field is and in particular to a kind of two sulfur fulvalene base (dtf) contaminate
The molecular design method of material sensitizer, is characterized in that the calculating by quantum chemistry and natural valence bond theory (nbo) and front are divided
The molecule that series of new high-performance two sulfur fulvalene base (dtf) dye sensitizing agent is realized in the theoretical analysis contrast of sub-track sets
Meter.
Background technology
Fast development with World Economics and the continuous improvement of up-to-dateness, the energy and environmental crisis are increasingly serious.
Find the common objective efficient, pollution-free, Renewable resource becomes countries in the world.Solar energy can directly be turned by solaode
Turn to electric energy, be a kind of clean energy resource, be to solve one of optimal path of energy crisis and environmental pollution.In solaode
In, silicon systems solaode develop the most ripe, but due to its cost remain high, far can not meet large-scale promotion should
Requirement.Fuel sensitization solar battery (dsscs) is Switzerland scientistTeach in 1991 propose and develop
A kind of high efficiency solar battery coming, it has efficient, inexpensive, low energy consumption, advantages of environment protection, shows powerful
Commercial application prospect, be solaode development new milestone.
Dye sensitizing agent excites rear electronics by low-lying level ground state transition as crucial photoelectric conversion material in dssc, light
To high level excited state, produce effective electromotive force poor.The property that preferably dye sensitizing agent need to possess has: absorption spectrum ranges cover
Entirely visible and near infrared region, intramolecular electronic energy orientation transfer and transmitting, adsorption group be beneficial in semiconductor surface absorption and
Electron injection, with semi-conducting material and electrolyte solution level-density parameter and good light, electricity, heat, chemical stability etc..Mesh
Front poorly efficient dye sensitizing agent is to lead to one of low Main Bottleneck of dssc photoelectric transformation efficiency.Problem is primarily present in dyestuff
Sensitizer molecules absorption spectrum response range is partially narrow, optical absorption intensity is low, and electronics injects the effect of quasiconductor from dye sensitizing agent
Rate is low and there is electronics and is combined, and dye-sensitized molecules charging process speed is partially slow, the problems such as Yi Jiguang, electricity, heat stability；
In addition, also there is reduces cost and controlling the factors such as pollution.
In numerous dye sensitizing agents, the ruthenium-dye sensitized agent of many pyridines relies on good visible spectrum responses characteristic, dashes forward
The redox property going out and chemical stability, become current research and most widely used dye sensitizing agent.At present, ru system dye
The photoelectric transformation efficiency of material sensitization solar battery has reached more than 10%.However, this kind of dye sensitizing agent contains noble metal,
Purification is complicated, and battery is relatively costly, and in order to avoid the use of precious metal dye, the research emphasis in the current world have had been placed into can
Substitute on efficiently organic dye sensitized dose of ru Quito pyridine complex.Therefore, design and develop new two sulfur fulvalene bases
(dtf) pure organic dye sensitizer molecules are to improve dssc efficiency, reduces cost and to eliminate the weight that pollution is current dssc research
Want one of content and task, there is important scientific value and realistic meaning.
Content of the invention
The Computer Simulation Software that the inventive method is adopted is gaussview and gaussian software kit.Based on quantum
The ultimate principle of mechanics, gaussian can not only predict energy, molecular structure, the frequency of vibration of molecule and various molecularity
Matter, and can calculate various under the conditions of molecule or chemical reaction system, no matter compound is in steady statue is in
The transition state that test cannot be observed.Gaussview is the graphic user interface of gaussian, for quickly and easily constructing,
Observe molecule, arrange parameter and submission gaussian calculating task, and show gaussian result of calculation.
The inventive method utilizes density functional theory (dft) and time-depentent DFT (td dft) to combine tomasi ' s
The ground state of polarized continuum model (pcm) scale-model investigation two sulfur fulvalene base (dtf) dye-sensitized molecules is steady
Electric transmission mistake in fixed structure, excitation energy, intensity and UV, visible light (uv vis) absorption Spectrum characteristic, solvent effect and solution
Journey；Track composition and energy using nature valence bond theory (nbo) and frontier molecular orbital theory dtf dye-sensitized molecules
Level information；Optimize cuprio bipyridyl dye sensitizing agent in semiconductor surface adsorptive behavior using first principle, and use Ma Ku
This theoretical (marcus theory) estimates that electronics injects the speed of semiconductor surface by sensitizer.Integrate each dtf dyestuff of contrast quick
Each performance parameter of agent molecule, induction and conclusion affects the microcosmic influence factors that dtf expects sensitizer photoelectric transformation efficiency, is replaced by changing
Improve dtf dye sensitizing agent combination property for functional group's species or change functional group the position of substitution, set up a kind of two sulfur fulvalenes
The molecular design method of base (dtf) dye sensitizing agent.
Present disclosure can be divided into two sulfur fulvalene base (dtf) dye sensitizing agent configurations design and opto-electronic conversion mechanism and
Two sulfur fulvalene base (dtf) dye sensitizing agent electron injection study mechanism two parts, particular content is as follows:
(1) two sulfur fulvalene base (dtf) dye sensitizing agent configuration design and opto-electronic conversion study mechanism
1. adopt the design of " donor (d) conjugated bridge (π) receptor (a) " theory based on dtf pure organic molecule link alkene, alkynes
Hydrocarbon, benzene, the pure organic dye sensitizer of thiophene equiconjugate system, and by gaussview software building two sulfur fulvalene base
(dtf) dye-sensitized molecules model；Optimize dye-sensitized molecules stablizing in gas, liquid using gaussian software kit
Structure, and characterize new dye sensitizer each functional group performance and contribution power；Analysis dye-sensitized molecules homos, lumos
Track composition and energy level；
2. characterize two sulfur fulvalene base (dtf) dye-sensitized molecules UV, visible light (uv vis) in gas, liquid to absorb
Spectral response range, absorption intensity, compare gas phase and uv vis absorption spectrum variation tendency in liquid phase；In analyzing molecules, light swashs
Generate electricity sub- transfer path, excites in rear dtf dye-sensitized molecules with Ma Kusi theory (marcus theory) estimation light
Portion's electronics is transferred to receptor (a) by donor (d) and is done the time needing and corresponding sensitizer lifetime of excited state；
3. research dtf dye-sensitized molecules are by microstructure to Macro Efficiency (part → geometric configuration → electronic structure
→ absorption Spectrum characteristic → extinction efficiency) chain effect, the crucial microcosmic of analyzing influence dtf dye sensitizing agent photoelectric transformation efficiency
Factor.
(2) two sulfur fulvalene base (dtf) dye sensitizing agent electron injection study mechanism
1. research dtf dye sensitizing agent is in quasiconductor tio2The adsorption potential on surface and combination, com-parison and analysis quasiconductor
Performance difference before and after material absorption dtf dye-sensitized molecules；Research absorption after molecule overall track information, energy of adsorption size and
Stability difference；
2. analyze by the dtf dye-sensitized molecules that are stimulated to the electron transfer path of semiconductor surface and transfer ways；
Calculate light and excite rear electron injection quasiconductor speed, time；Analyzing influence electronics capture ability power and electronics Compound Degree
The key factor of size；
3. compare the Adsorption of different adsorption group (carboxylic acid group, the phosphate, cyano group etc.) dye-sensitized molecules of link,
Select lifetime of excited state length, be beneficial to surface adsorption, electric transmission easily two sulfur fulvalene base (dtf) dye sensitizing agent；Research
Effectively strengthen the approach of dtf dye sensitizing agent light capture rate.
The beneficial effects of the present invention is: provide a kind of two sulfur fulvalene base (dtf) dye-sensitized molecules of simplicity
Method for designing.The inventive method calculating is quick, result is accurate, easily realization, not only can verify and parse experimental result, and
Light can more in depth be probed into and excite rear sensitizer molecules internal electron transfer and electron injection quasiconductor tio2Surface mistake
Journey, illustrates the Micro Factors of dtf sensitizer photoelectric transformation efficiency, provides for designing and screening new dye sensitization agent material
Directly theoretical direction.Additionally, the invention provides brand-new material development form, the R＆D cycle is short, low cost, decreases material
Material wastes and environmental pollution, can also save substantial amounts of human and material resources and financial resources simultaneously, meets the new of dsscs research at this stage
Target, is that the MOLECULE DESIGN of two sulfur fulvalene base (dtf) dye sensitizing agents provides brand-new thinking with exploitation.
Brief description
This specification includes drawings described below:
Fig. 1 is the technology path flow chart of concrete research；
Fig. 2 is that the basic structure of two sulfur fulvalene base (dtf) dye sensitizing agents divides and represents the geometric configuration of molecule
Specific embodiment
The present invention is further described with case study on implementation below in conjunction with the accompanying drawings.
Example is based on density functional theory (dft) and time-depentent DFT (td dft) combines tomasi ' s
A series of dtf-c of polarized continuum model (pcm) scale-model investigationn(n is different, and conjugated bridge π length is different) are pure
The Design Theory of organic dye sensitized agent molecule, improved properties and screening process, by contrasting each dtf-cnPure organic dye is quick
Molecular orbit in gas phase and methyl cyanide solution for the agent molecule, ultraviolet-visible absorption spectroscopy (uv vis), light excite
Afterwards in sensitizer molecules electron transfer rate, lifetime of excited state, electronics by sensitizer to quasiconductor tio2(101) surface injection speed
The parameter indexs such as rate, induction and conclusion affects the microcosmic influence factors of dye sensitizing agent performance, finally selects photoelectric transformation efficiency high, electric
The compound few new and effective dye sensitizing agent of son.Specific embodiment is divided into following 4 steps:
(1) model construction
Build a series of two brand-new sulfur fulvalene base (dtf) dye-sensitized molecules by gaussview graphical interfaces；
Setting calculating parameter, basis set with reference to 6-31+g** using b3lyp exchange correlation function, in conjunction with conductor polarizable continuum model (c
Pcm) simulating reality electrolytic liquid environment.Wherein, the structure of optimization and dissolving energy by cavity model couple c pcm Lai
Calculated；
(2) calculating simulation and interpretation of result
Using gaussian respectively to each two sulfur fulvalene base (dtf) dye-sensitized molecules in gas phase and methyl cyanide
(mecn) geometry in solution is optimized；The dye sensitizing agent ground state molecule configuration containing various different functional groups for the analysis
Influence degree to dye-sensitized molecules respective absorption spectrum of stability and solvent effect；Using nature valence bond theory
(nbo) interaction between analyzing molecules orbital populations and atomic orbital；Quick using frontier molecular orbital theory dyestuff
Agent molecular orbit pattern and orbital energy level；When being optimized with Ground-state Structures using time-depentent DFT (td dft) combination
Identical method basis set simulation dye-sensitized molecules are subject to photoexcitation process, and analysis contrasts the UV, visible light of each sensitizer molecules
(uv vis) absorption spectrum simultaneously calculates the light capture rate of each sensitizer；With Ma Kusi theory (marcus theory) estimation
Light excites rear dye-sensitized molecules internal electron transfer rate and lifetime of excited state；
(3) electronic injection property research
Using first-principles method in gaussian software kit to tio2After quasiconductor and absorbing dye sensitizer molecules
Semiconductor structure is optimized respectively；Research dye-sensitized molecules absorption causes semiconductor structure and conduction band, valence band
Change；Analyze each dye-sensitized molecules in quasiconductor tio2(101) adsorption potential, combination, energy of adsorption size simultaneously compare
The stability of each adsorption structure；Estimated by dtf dye-sensitized molecules to tio using Ma Kusi theory (marcus theory)2
The electron injection speed of semiconductor surface；
(4) performance comparison and screening
The light of dye-sensitized molecules, heat stability are improved by the length replacing conjugated bridge π chain, carries out step again
(2), (3) calculate；Analysis contrasts UV, visible light (uv vis) absorption spectrum of each dtf dye-sensitized molecules, electron excitation road
The performance parameters such as footpath, lifetime of excited state and electron injection speed, finally filter out rich watt of high new two sulfur of photoelectric transformation efficiency
Thiazolinyl (dtf) dye sensitizing agent.
The above, the only first embodiment of the present invention.Not the present invention is made with any pro forma restriction；All
Be familiar with one of ordinary skill in the art all can by specification accompanying drawing and the above step and swimmingly implement the present invention；But
It is that all those skilled in the art, in the range of without departing from technical solution of the present invention, can be utilized technology explained above
Content and make a little change, modify with develop equivalent variations, be the Equivalent embodiments of the present invention；Meanwhile, all foundations
The change of any equivalent variations, modification and differentiation that the enforcement technology of the present invention is made to above example etc., belong to this
Within the protection domain of bright technical scheme.
Claims (9)
1. a kind of molecular design method of two sulfur fulvalene radical dye sensitizers, by quantum chemistry calculation and natural valence bond theory
Analysis with frontier molecular orbital theory and contrast, realize the MOLECULE DESIGN of two sulfur fulvalene radical dye sensitizers；Described two sulfur
The specific embodiment of the molecular design method of fulvalene radical dye sensitizer is divided into following 4 steps:
(1) model construction
Build two sulfur fulvalene radical dye sensitizer molecules by gaussview graphical interfaces；Setting calculating parameter, simulates gas phase
And reality electrolyte solution environment, and adopt conductor polarizable continuum model；
(2) calculating simulation and interpretation of result
Using gaussian, to each two sulfur fulvalene radical dye sensitizer molecules, the geometry in gas phase and liquid phase enters respectively
Row optimizes；Analysis solvent effect is to the dye-sensitized molecules containing various difference donor d, different conjugated bridge π and not isoacceptor a
The influence degree of respective absorption spectrum；Interaction between analyzing molecules orbital populations and atomic orbital；Analysis dye sensitization
Agent molecule orbit distribution and orbital energy level；Excited using time-depentent DFT simulation dye-sensitized molecules light
Journey, analysis contrasts the ultraviolet-visible absorption spectroscopy of each sensitizer molecules and calculates the light capture rate of each sensitizer；Estimation light
Excite rear dye-sensitized molecules internal electron transfer rate and lifetime of excited state；
(3) electronic injection property research
Using first-principles method in gaussian software kit to tio2Quasiconductor after quasiconductor and absorbing dye sensitizer molecules
Structure be optimized respectively；Research dye-sensitized molecules absorption causes the change of semiconductor structure and conduction band and valence band；
Analyze each dye-sensitized molecules in tio2The adsorption potential of semiconductor surface, combination and energy of adsorption size, and respectively inhale
The stability of attached structure；Estimation is by two sulfur fulvalene radical dye sensitizer molecules to tio2The electron injection speed of semiconductor surface
Rate；
(4) performance comparison and screening
The photo and thermal stability of dye-sensitized molecules is improved by the length replacing conjugated bridge π chain, carry out again step (2) and
(3) calculate；Analysis contrast the ultraviolet-visible absorption spectroscopy of each two sulfur fulvalene radical dye sensitizer molecules, molecular orbital energy level,
Electron excitation path, lifetime of excited state and electron injection rate capability parameter, finally filter out two high sulfur of photoelectric transformation efficiency
Fulvalene radical dye sensitizer.
2. the molecular design method of a kind of two sulfur fulvalene radical dye sensitizers according to claim 1, quantum chemistry meter
Theoretical used by calculation is density functional theory and time-depentent DFT.
3. the molecular design method of a kind of two sulfur fulvalene radical dye sensitizers according to claim 1, wherein step (2)
It is middle that using gaussian, to each two sulfur fulvalene radical dye sensitizer molecules, the geometry in gas phase and liquid phase is carried out respectively
Optimize basis set with reference to 6-31+g** using b3lyp exchange correlation function.
4. the molecular design method of a kind of two sulfur fulvalene radical dye sensitizers according to claim 1, wherein liquid phase ring
Border is using methyl cyanide solution as representative, the non-equilibrium execution assessed by using conductor polarizable continuum model of solvent effect
To realize.
5. the molecular design method of a kind of two sulfur fulvalene radical dye sensitizers according to claim 1, wherein natural valency
Key is theoretical to be used for analyzing the interaction between dye-sensitized molecules orbit distribution and atomic orbital, frontier molecular orbital theory
It is used for analyzing dye-sensitized molecules track pattern and orbital energy level.
6. the molecular design method of a kind of two sulfur fulvalene radical dye sensitizers according to claim 1, wherein excited state
Method therefor is basis set identical to calculate that method therefor is basis set when optimizing with Ground-state Structures.
7. the molecular design method of a kind of two sulfur fulvalene radical dye sensitizers according to claim 1, is wherein used for retouching
The software painting two sulfur fulvalene base sensitizer molecules ultraviolet-visible absorption spectroscopies uses is swizard software.
8. the molecular design method of a kind of two sulfur fulvalene radical dye sensitizers according to claim 1, is wherein used for counting
Calculate light and excite electron transfer rate and the electron injection speed use by sensitizer to semiconductor surface in rear sensitizer molecules
Theory be that Ma Kusi is theoretical.
9. the molecular design method of a kind of two sulfur fulvalene radical dye sensitizers according to claim 1, is wherein used for counting
The formula calculating light capture rate is lhe=1 10–a=1 10–f, f represents the corresponding intensity of minimum Vertical excitations, for calculating
It is t=c that light excites the formula in rear dye sensitizing agent life-span3/2e2F, wherein c are the lighies velocity, and e is fluorescent transition energy, and f is to excite
Intensity.
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| US7199391B2 (en) * | 2001-07-31 | 2007-04-03 | The Board Of Trustees Of The University Of Illinois | Device with quantum dot layer spaced from delta doped layer |
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| US7199391B2 (en) * | 2001-07-31 | 2007-04-03 | The Board Of Trustees Of The University Of Illinois | Device with quantum dot layer spaced from delta doped layer |
| CN1523350A (en) * | 2003-02-21 | 2004-08-25 | 北京四环医药科技股份有限公司 | Process for three-dimensional structural information design new pattern pharmaceutical molecule based on antigen-antibody action |
| CN101375425A (en) * | 2005-12-16 | 2009-02-25 | 普林斯顿大学理事会 | Intermediate-band photosensitive device with quantum dots having tunneling barrier embedded in organic matrix |
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