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Method for predicting photoelectric characteristics of Sr, Ba, La and Er doped c-ZrO2 under high pressure

A technology of optoelectronic properties, c-zro2, applied in the field of materials science, can solve the problems of inability to achieve atomic scale accuracy, difficult to achieve, etc., and achieve the effects of high accuracy, good repeatability and wide application

Active Publication Date: 2019-07-23
YANGEN UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] In view of the deficiencies in the prior art, the purpose of the present invention is to provide a method for predicting the photoelectric properties of Sr, Ba, La, Er doped c-ZrO2 under high pressure, so as to solve the problem of atoms that cannot be reached by current experimental means to achieve the experimental purpose. The accuracy of the scale, the pressure problem that is difficult to achieve in the current experimental environment

Method used

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  • Method for predicting photoelectric characteristics of Sr, Ba, La and Er doped c-ZrO2 under high pressure
  • Method for predicting photoelectric characteristics of Sr, Ba, La and Er doped c-ZrO2 under high pressure
  • Method for predicting photoelectric characteristics of Sr, Ba, La and Er doped c-ZrO2 under high pressure

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Experimental program
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Embodiment 1

[0041] According to the steps in the manual, the energy band structure diagram of doping with 6.4% each of Sr and Ba and 3.2% mole percentage of La and Er under general pressure is as follows Figure 4 .

[0042] Calculate the density of states and optical properties of the model under normal pressure.

[0043] Density of states doped with 6.4% of Sr, Ba, 3.2% of La and Er under general pressure Figure 5 , the optical absorption lines doped with 6.4% Sr, Ba 6.4% and 3.2% La and Er respectively under pressure are as follows Image 6 , Optical reflection lines such as Figure 7 , The photoconductivity spectrum line as Figure 8 .

[0044] Each spectral line under normal pressure can obtain relevant information from the data, and the experimental results can be compared with it. As a result, the functional and parameters closest to the experimental values ​​will be better simulated in the high-pressure environment in the later stage) and can be corrected after comparison. ...

Embodiment 2

[0050] According to the steps in the manual, the energy band structure diagram of doping with 6.4% each of Sr and Ba and 3.2% of La and Er at 100GPa is as follows Figure 9 , density of states Figure 10 , the optical absorption lines such as Figure 11 , Optical reflection lines such as Figure 12 , The photoconductivity spectrum line as Figure 13 .

Embodiment

[0051] Example data comparison:

[0052] Compared Figure 4 with Figure 9 , can get a lot of useful information, this article only makes the most important analysis, Figure 4 Among them, due to the large amount of doping, the top of the valence band has crossed the Fermi level, and the bandgap width of the energy band structure is very small, only about 0.7 eV. Three impurity bands can be clearly seen in the middle of the original bandgap, indicating that This model has potential applications in optoelectronic semiconductor materials. and Figure 8 In the process, due to the high pressure, the impurity energy band merges into the top of the valence band, so that the forbidden band width returns to around 5 eV, and there are other changes that can be read out. This patent does not explain them one by one.

[0053] Compared Figure 5 with Figure 10 , we can clearly see that the f electrons brought in by the doping of rare earth elements have very obvious changes under n...

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Abstract

The invention discloses a method for predicting photoelectric characteristics of Sr, Ba, La and Er doped c-ZrO2 under high pressure. The method comprises the following steps of firstly, crushing a ZrO2 experimental sample into powder with the particle size of 1-10,000 nm; using x-ray powder diffraction for obtaining diffraction spectral lines; finely trimming the diffraction spectral line, and analyzing to obtain the original data of the unit cell; establishing a rough model, calculating and constructing a stable crystal model through a first principle; calculating the energy band structure, the wave splitting state density and the optical characteristics under different pressures, so that the structural stability of the material under high pressure can be predicted from the obtained dataor spectral lines; according to the characteristics of electron excitation and transition characteristics, color development, excited light and the like, the theoretical guidance is provided for the design of a storage device, a fire-resistant nuclear material and a sensing material working under high pressure, the problem that the precision of an atom scale cannot be reached by an experimental means at present is solved, and the pressure problem difficult to realize in an experimental environment at present is solved.

Description

technical field [0001] The invention is a method for predicting the photoelectric characteristics of Sr, Ba, La, Er doped c-ZrO2 under high pressure, which belongs to the field of materials science, and specifically relates to the performance and simulation method of zirconia-based composite materials, especially the doped ZrO2 composite material The construction of the stable structure model, the analysis of the energy band structure, the change law of the energy density of states, and the calculation of the optical properties of the system. Background technique [0002] ZrO2 has a wide band gap, high dielectric constant k value, and strong chemical stability. As a new type of transition metal oxide material, ZrO2 is optimistic in the future microelectronics industry and is considered to have a strong value to be tapped. [0003] High-temperature stable phase c-ZrO2 matrix functional materials are widely used in many fields such as storage devices, optical applications, nuc...

Claims

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Application Information

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IPC IPC(8): G06F17/50G06Q10/04
CPCG06Q10/04G06F30/20
Inventor 温新竹彭玉颜秦少平
Owner YANGEN UNIV
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