A kind of method for designing of structural modification graphene thermal rectifier
Technical field
The present invention relates to the hot rectifying device method for designing that a kind of structure based modifies lower Graphene.
Background technology
Along with electron device Highgrade integration and microscale, the operation that under nanoscale, whether device can be stable is to a great extent by the impact of its high density additional energy transfer efficiency height produced.If these heats can not be discharged in time, the serviceable life of electron device directly will be shortened.Heat radiation becomes these epoch and needs a difficult problem of capturing badly.Graphene, a kind of novel nano membraneous material, due to the thermal characteristic that it is outstanding, is extensively designed to the devices such as hot rectifier, hot transistor, hot logic gate, heat memory to control the direction of transfer of high density additional heat.Therefore, in the design R&D process of hot rectifying device, utilize computer simulation to calculate best defective proportion and specificity analysis, by significant to the R&D costs and shortening R&D cycle that reduce hot rectifying device.
Summary of the invention
For micro-nano electron device middle-high density additional energy branch problem, the object of this invention is to provide a kind of method for designing of the structural modification graphene thermal rectifier based on micro-nano electronic manufacture, to solve the low problem of electron device heat expulsion efficiency under Highgrade integration, microscale, this method for designing controls heat direction of transfer, can improve the serviceable life of electron device.
The technical solution used in the present invention is as follows:
A method for designing for structural modification graphene thermal rectifier, adopts following steps successively: 1) according to hot rectifying mechanism, carries out structural modification to Graphene, obtains structural modification graphene-structured; 2) apply temperature bath at the two ends of structural modification graphene-structured, be used for applying different temperatures; 3) exchange frequency of atom kinetic energy is is constantly regulated and controled to seek best convective heat-transfer coefficient; 4) structural modification graphene-structured described under different condition is carried out to the calculating of thermal conductivity and hot rectification coefficient.
The detailed process of described step 1) is: based on the requirement of asymmetrical system in hot rectifying mechanism, Graphene is carried out to the structural modification of triangle vacancy defect under micro/nano-scale, to reach the asymmetry of graphene-structured.Described graphene-structured length is 10.6nm, and width is 3.8nm, and atomicity scope 5≤N≤25 of vacancy defect, triangle vacancy defect position is positioned at the center of graphene-structured.
Described step 2) in temperature bath adopt Nos é-Hoover temperature bath, be applied to the two ends, left and right of graphene-structured by Computer Simulation, to realize the effect that in simulating reality, heat transmits.
In temperature bath, apply different temperatures, by artificial adjustment atom exchange of kinetic energy frequency, make system be in dynamic equilibrium state, avoid producing nonlinear effect, improve thermal conductivity and hot rectification computational accuracy, make the process of heat transmission meet reality as far as possible simultaneously.In conjunction with temperature and this two variable of defect atomicity, utilize formula for thermal conductivity: K=-
q/, and hot rectification formula: η (dT/dx)=(
k (left
→right
) -
k (right
→left
) )/
k (right
→left
) , calculate heat conductivity value and hot rectified value, wherein K is heat conductivity value,
qfor heat flow density, dT/dx is thermograde; η is hot rectified value,
k (left
→right
) for heat conductivity value when hot-fluid flows to right-hand member from the left end of described structural modification graphene-structured,
k (right
→left
) for heat conductivity value when hot-fluid flows to left end from the right-hand member of described structural modification graphene-structured.By data analysis, obtain the design proposal of optimal heat rectifying device.Prove by calculating acquired results, the hot rectifying device that structure based modifies lower Graphene can be applicable to carry out heat management in micro-nano electron device.
The present invention by carrying out graphene-structured modification under micro/nano-scale, and its hot rectifier phenomena occurred can be applicable in the micro-nano electron device of Highgrade integration, miniaturization, to realize the quick transmission of high density additional energy, improves the serviceable life of device.
Accompanying drawing explanation
Fig. 1 structure based modifies the hot rectifying device of lower Graphene;
Fig. 2 structure based modifies lower Graphene linear fit thermograde;
Fig. 3 structure based modifies lower Graphene quantum correction thermal conductivity under condition of different temperatures
kwith defect atomicity
nchange curve;
Fig. 4 structure based modify lower Graphene under condition of different temperatures hot rectified value η with defect atomicity
nchange curve.
Embodiment
Graphene is a kind of novel nano membraneous material developed in recent years, is subject to the extensive concern of Chinese scholars, makes it have broad application prospects in micro-nano electron device because of advantages such as its mechanics, electricity, optics, thermal characteristics.The present invention is the hot rectifying device of design, wishes by under condition of different temperatures, hot rectification numerical value maximum under regulating defect atomicity to obtain stable thermal conductivity and corresponding conditions.
For the electrical part of receiving obtaining heat dispersion outstanding provides theory calculate support, modify the thermal characteristic (quantum correction thermal conductivity, hot rectification coefficient etc.) of lower Graphene to shorten the R&D cycle of new product and to reduce costs by theory calculate simulation mechanism.First, by Simulation Software Design Graphene original structure, then structural modification acquisition asymmetrical system is carried out to it, specifically see Fig. 1.In figure, 1 is structural modification Graphene, and 2 is temperature bath.
Then, the temperature bath at the Graphene two ends after structural modification applies different temperatures, because two ends exist temperature difference, convection heat transfer' heat-transfer by convection is carried out at structure two ends, and whole system forms a Temperature Distribution, then carries out linear fit to its linear segment, obtain thermograde, specifically see Fig. 2.
Then, by thermal conductivity computing formula: K=-
q/(dT/dx), calculate under condition of different temperatures, thermal conductivity in both direction
kalong with defect atomicity
nchange curve, concrete visible Fig. 3.Can find, defect atomicity N value (N=5) when smaller, the ratio that thermal conductivity declines is very fast, and when defect atomicity N arrives greatly certain value (N=25), thermal conductivity presents stable tendency, and thermal conductivity for the change of temperature show insensitive.This means, for the environment that temperature variation is large, this structure is applicable to for making thermal device to heat-treat very much.
Finally, by hot rectification formula: η=(
k (left
→right
) -
k (right
→left
) )/
k (right
→left
) , under calculating condition of different temperatures, hot rectified value η is with defect atomicity
nchange curve, specifically see Fig. 4.Can find, temperature is not obvious for the impact of hot rectified value; Hot rectified value increases progressively along with defect atomicity, presents ascendant trend.The result drawn again illustrates, and the scheme that the structure based designed by the present invention modifies the hot rectifying device of lower Graphene is feasible.This, by for providing theoretical foundation with the research and development of products of after heat rectifying device and industry manufacture, has certain value for shortening the R&D cycle and reducing costs.
Method for designing of the present invention, by changing Graphene self structure, is that total inside presents asymmetry, and regulation and control exchange of kinetic energy frequency, utilizes rectifying effect mechanism, realize the controllability of heat direction of transfer, improve the serviceable life of electron device.Therefore, the method for designing that the present invention is based on graphene thermal rectifier under structural modification has certain theory value and directive significance for its research and development of products and industry manufacture.