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介绍电致变色薄材料最佳掺杂含量的定量理论。该理论建立了电子薄膜材料的某一物理性能与晶体结构、制备方法和掺杂剂含量之间的联系,给出了一个能够拟合实验曲线的具有确定物理意义的抛物线方程。该方程的极值点确定了最佳掺杂含量与晶体结构和制备方法之间的定量关系,进而得到了一个最佳掺杂含量的表达式。分析三氧化钨电致变色薄膜材料的掺杂改性的实验结果,应用最佳掺杂含量表达式定量计算了三氧化钨以及三氧化钼电致变色薄膜材料的最佳掺杂含量,定量计算的结果与实验数据相符合。该理论方法也适用于其他材料最佳掺杂粒子数分数的理论计算。 相似文献
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基于金刚石的稳定结构, 在实验研究的基础上, 本文采用基于周期性密度泛函理论计算了B/N单掺杂、共掺杂金刚石的晶体结构, 并就掺杂方式和掺杂后形成能进行了对比研究, 得到了B/N双掺杂的最稳定结构. 在此基础上, 进一步计算了N单掺杂及B/N共掺杂最稳定结构的吸收光谱、电子结构和态密度. 通过与实验结果对比可以看出, 较N单掺杂, B/N共掺杂的吸收光谱发生明显红移, 与实验符合较好. 计算结果表明: N原子单掺杂优先于B原子; 由于原子间的协同作用, B/N近邻共掺杂体系的形成能最低, 为掺杂的最可能结构. 相似文献
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采用基于密度泛函理论(DFT)的总体能量平面波超软赝势法,对Mg,Zn,Cd掺杂InN的32原子超原胞体系进行了几何结构优化,从理论上给出了掺杂和非掺杂体系的晶体结构参数,其中非掺杂体系的理论值与实验值符合很好. 计算了掺杂InN晶体的结合能,总体态密度、集居数,差分电荷密度,并对此做了细致的分析. 计算结果表明,相对于Zn和Cd,MgIn在InN中的溶解度会更大,并能提供更多的空穴态,非常有利于InN的p型掺杂.
关键词:
氮化铟
p型掺杂
电子结构
第一性原理 相似文献
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本文采用基于第一性原理的密度泛函理论(DFT)平面波超软赝势方法,计算了未掺杂ZnO和K,K-2N掺杂ZnO体系的晶体结构、能带、电子态密度与光学性质.研究表明:K掺杂ZnO体系,带隙变宽,在费米能级附近引入了较浅的受主能级,费米能级进入到价带中.而K-2N共掺杂体系中,带隙变窄,形成了浅受主能级,这个对改善ZnO的p... 相似文献
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采用基于密度泛函理论(DFT)的第一性原理中的平面波超软赝势(PWPP)方法对理想TiO_2,N单掺杂,Pt单掺杂和Pt-N共掺杂锐钛矿相TiO_2的电子结构进行计算,分析N单掺杂、Pt单掺杂及Pt-N共掺杂对锐钛矿相TiO_2的晶体结构、能带和态密度的影响.计算结果表明:掺杂后TiO_2的晶格发生畸变,原子间键长的变化使晶格发生膨胀,Pt单掺杂、N单掺杂TiO_2禁带宽度变窄,Pt-N共掺杂TiO_2分别在价带顶和导带底产生杂质能级,且禁带宽度缩小范围大,表明Pt-N共掺杂能进一步提高锐钛矿TiO_2催化性能. 相似文献
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张昊 《原子与分子物理学报》2012,29(6)
本文采用基于第一性原理的密度泛函理论(DFT)平面波超软赝势方法,计算了未掺杂ZnO和K,K-2N掺杂ZnO体系的晶体结构、能带、电子态密度与光学性质。研究表明:K掺杂ZnO体系,带隙变宽,在费米能级附近引入了较浅的受主能级,费米能级进入到价带中。而K-2N共掺杂体系中,带隙变窄,形成了浅受主能级,这个对改善ZnO的p型掺杂有重要意义。另一方面,掺杂后ZnO的光学性质也发生了一定变化,ZnO吸收谱中出现了新的吸收峰,同时介电函数虚部都出现了新的波峰,静态介电常数 也都增大了。 相似文献
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基于密度泛函理论(DFT)框架下的第一性原理的平面波超软赝势方法(USPP),对Zn,Cd掺杂AlN的32原子超原胞体系进行了几何结构优化,从理论上给出了掺杂和非掺杂体系的晶体结构参数。计算了掺杂AlN晶体的结合能、电子态密度、差分电荷密度,并对计算结果进行了细致的分析。计算结果表明,Cd、Zn都可以提供很多的空穴态,是良好的p型掺杂剂,但是相对于Cd, Zn原子在AlN晶体中的溶解度更大,并且可以提供更多的空穴,有利于形成更好的p型电导。 相似文献
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E. Chikoidze Y. Dumont H.J. von Bardeleben J. Gleize F. Jomard E. Rzepka G. Berrerar D. Ferrand O. Gorochov 《Applied Physics A: Materials Science & Processing》2007,88(1):167-171
ZnO:Mn thin films are grown by the metal organic chemical vapor deposition technique. Mn (x) varies in the 0<x<0.44 range.
Vegard’s law has been verified for the lattice parameters. Electron paramagnetic resonance (EPR) measurements prove the substitutional
incorporation of Mn2+ on zinc sites. The behavior of the EPR line width regarding temperature is discussed. All ZnO:Mn layers show antiferromagnetic
interaction and a J1/kB=-15 K effective exchange constant. The optical band gap of ZnO:Mn increases with the manganese concentration. Raman spectroscopy
reveals a Mn-related scattering band.
PACS 71.55.Gs; 75.50.Pp; 61.10.Nz; 76.30.Fc; 75.30.Et; 78.40.-q 相似文献
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G. S. Dimitriev I. V. Krainov V. F. Sapega N. S. Averkiev J. Debus E. Lähderanta 《Physics of the Solid State》2018,60(8):1568-1577
The energy structure of the Mn acceptor, which is a complex of Mn2+ ion plus valence band hole, is investigated in the external magnetic field and under presence of an uniaxial stress has been studied. The spin-flip Raman spectra are studied under resonant excitation of exciton bound to the Mn acceptor. The gfactors of the ground F = 1 and the first excited F = 2 states are determined and selection rules for the optical transitions between the acceptor states are described. The value of the random field (stress or electric field) acting on manganese acceptor and the deformation potential for the exchange interaction constant of the Mn2+ + hole complex are obtained. A theoretical model is developed that takes into account the influence of random internal and uniaxial external stress and magnetic field. The proposed model describes well the lines of spin-flip Raman scattering of Mn acceptor. 相似文献
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《Solid State Communications》1986,58(4):227-230
We report EXAFS measurements on icosahedral and orthorhombic Al6Mn, icosahedral Al74Mn20Si6, and α-Al100Mn24Si14. We find close resemblance between α-phase and i-Al74Mn20Si6, and poorer agreement between α-phase and i-Al6Mn. Neither icosahedral phase showed much resemblance to the orthorhombic phase. We conclude that the icosahedral Al74Mn20Si6 resembles a distorted α-phase, and so may be built of icosahedral glued together with Al as in the α structure. Icosahedral Al6Mn is perhaps a more disordered version of the above. 相似文献
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D. E. Appelbe R. A. E. Austin G. C. Ball J. A. Cameron B. Djerroud T. E. Drake S. Flibotte C. D. O’Leary A. Melarangi C. E. Svensson J. C. Waddington D. Ward 《The European Physical Journal A - Hadrons and Nuclei》2000,8(2):153-155
The decays of 2557Mn32 and 2558Mn33 have been studied with the 8π Spectrometer following the reaction 48Ca(13C,pxn)60 − x
Mn at a beam energy of 40 MeV. The level schemes of these two nuclei have been extended, and the multipolarities of the observed
transitions have been determined. 相似文献
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Abstract The expanded lattice material Mn4N contains two types of Mn site. The 55Mn NMR at the Mn(I) site has been measured to 9 kbar at 77K. The Mn(I) NMR frequency, and the magnetisation, increased with pressure which is attributed to a decrease in the magnitude of the moment at the Mn(II) site. 相似文献
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We report on PAC measurements revealing very different magnetic behaviour in two nearby alloys. The Ni79Mn21 alloy orders at TC=280(5) K, but a two field sites interpretation is needed. Both hyperfine fields (hff) are in the ratio 12 and their distributions have the same absolute width, the relative abundance of the high field site is 30%. A slope change in the hff (T) curve at low temperature may indicate the transition into the mixed state. In the Ni76Mn24 alloy we observe magnetic ordering at T=95(3) K followed by a smooth increase of the effective hff upon cooling but with an anomalous minimum around T=20 K. 相似文献
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