共查询到18条相似文献，搜索用时 46 毫秒
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Ga Al In掺杂ZnO电子结构的第一性原理计算 总被引：4，自引：0，他引：4
计算了Ga、Al、In掺杂ZnO体系电子结构,分析了掺杂对ZnO晶体的结构、能带、电子态密度、差分电荷分布的影响。所有计算,都是基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法。计算结果表明:在导带底引入了大量由掺杂原子贡献的导电载流子(Ga:2.57×1021cm–3;Al:2.58×1021cm–3;In:2.53×1021cm–3),明显提高了体系的电导率。同时,光学带隙展宽,且向低能方向漂移,可作为优良的透明导电薄膜材料。 相似文献
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采用第一性原理计算方法研究了掺杂不同Mg(r（Mg）,摩尔比)的ZnO材料的电子结构与压电性能。研究发现,随着r（Mg）的增加,ZnO晶格常数c与a的比值（c/a）减小,材料禁带宽度增大。当r（Mg）=0.3时,其带隙达到最大值（为1.493 eV）。态密度与差分电荷密度计算结果表明,其带隙增大的原因是导带中Zn-3d态向高能端移动。Mg的引入有助于提升ZnO材料的压电性能,其压电系数从本征的1.302 72 C/m2提升至1.355 88 C/m2,压电系数的提高可能来源于四方因子c/a数值减小引起的结构畸变。 相似文献
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基于密度泛函理论（DFT）第一性原理计算了Zn1-xBexO化合物的电子结构和光学性质. 计算结果表明Zn1-xBexO带隙随掺杂浓度的增加而变大. 这种现象主要是由于价带顶O2p随掺杂量x的增加几乎保持不变,而Zn4s随掺杂量x的增加向高能端移动. 光学介电函数虚部计算结果表明：在2.0, 6.76eV位置随掺杂浓度的增加峰形逐渐消失,是由于Be替代Zn导致Zn3d电子态逐渐减少所致;而9.9eV峰形逐渐增强,是由于逐渐形成的纤锌矿结构BeO的价带O2p到导带Be2s的跃迁增加所致. 相似文献
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基于密度泛函理论(DFT)第一性原理计算了Zn1-xBexO化合物的电子结构和光学性质.计算结果表明Zn1-xBexO带隙随掺杂浓度的增加而变大.这种现象主要是由于价带顶O2p随掺杂量x的增加几乎保持不变,而Zn4s随掺杂最x的增加向高能端移动.光学介电函数虚部计算结果表明:在2.0,6.76eV位置随掺杂浓度的增加蜂形逐渐消失,是由于Be替代Zn导致Zn3d电子态逐渐减少所致;而9.9eV峰彤逐渐增强,是由于逐渐形成的纤锌矿结构Beo的价带O2p到导带Be2s的跃迁增加所致. 相似文献
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GaAs纳米线通常呈现纤锌矿结构(WZ),而WZ(1010)侧面已被实验所观测到。利用第一性原理计算了GaAs(1010)的表面弛豫和表面能,计算结果表明:(1010)A表面只出现原子的弛豫现象,表面能为40.6×1020meV/m2;而(1010)B表面却重构形成了GaGa和AsAs二聚体,表面能为63.5×1020meV/m2。相对于ZB(110)表面,WZ(1010)A面具有更低的表面能,(1010)A表面具有更好的稳定性,说明了在表面能占重要影响的纳米线中WZ结构存在的合理性。 相似文献
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Using the first-principles approach based upon the density functional theory (DFT), we have studied the electronic structure of wurtzite ZnO systems doped with C at different sites. When Zn is substituted by C, the system turns from a direct band gap semiconductor into an indirect band gap semiconductor, and donor levels are formed. When O is substituted by C, acceptor levels are formed near the top of the valence band, and thus a p-type transformation of the system is achieved. When the two kinds of substitution coexist, the acceptor levels are compensated for all cases, which is unfavorable for the p-type transformation of the system. 相似文献
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正The electronic structure and optical properties of pure,C-doped,C-F codoped and C-F-Be clusterdoped ZnO with a wurtzite structure were calculated by using the density functional theory with the plane-wave ultrasoft pseudopotentials method.The results indicate that p-type ZnO can be obtained by C incorporation,and the energy level of C_O above the valence band maximum is 0.36 eV.The ionization energy of the complex Zn_(16)O_(14)CF and Zn_(15)BeO_(14)CF can be reduced to 0.23 and 0.21 eV,individually.These results suggest that the defect complex of Zn_(15)BeO_(14)CF is a better candidate for p-type ZnO.To make the optical properties clear,we investigated the imaginary part of the complex dielectric function of undoped and C-F-Be doped ZnO.We found that there is strong absorption in the energy region lower than 2.7 eV for the C-F-Be doped system compared to pure ZnO. 相似文献
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Using the first-principles method based on the density functional theory, the formation energy, electronic structures of S-Na co-doping in ZnO were calculated. The calculated results show that NaZn-SO have smaller formation energy than Nain-SO in energy ranges from -3.10 to 0 eV of μO, indicating that it opens up a new opportunity for growth the p-type ZnO. The band structure shows that the NaZn system is a p-type direct-band-gap semiconductor material and the calculated band gap (0.84 eV) is larger than pure ZnO (0.74 eV). The NaZn-SO system is also a p-type semiconductor material with a direct band gap (0.80 eV). The influence of S-Na co-doping in ZnO on p-type conductivity is also discussed. The effective masses of NaZn-SO are larger than effective masses of NaZn and the NaZn-SO have more hole carriers than NaZn, meaning the hole in the NaZn-SO system may have a better carrier transfer character. So we inferred that NaZn-SO should be a candidate of p-type conduction. 相似文献
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采用溶胶-凝胶法,以六水硝酸锌和乙二醇单甲醚为主要原料,在SiO2玻璃衬底上旋涂一层致密的ZnO籽晶,用水热法,通过对ZnO籽晶层面朝下和朝上分别制备了ZnO纳米棒和微米棒。研究了不同生长液浓度对ZnO纳米/微米棒的形貌和光学性能的影响。结果表明,ZnO纳米棒直径约在Φ(60~90)nm之间,长度约为1 600nm,微米棒直径约Φ(1~4)μm,长度约8~14μm;随着生长液浓度的增加,ZnO纳米棒越致密,而ZnO微米梭生长成ZnO微米棒;ZnO纳米/微米棒的光致发光(PL)光谱强度随着生长液浓度的增加逐渐增强 相似文献
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E. James Egerton Ashok K. Sood Rajwinder Singh Yash R. Puri Robert F. Davis Jon Pierce David C. Look Todd Steiner 《Journal of Electronic Materials》2005,34(6):949-952
ZnO has distinct advantages over competing technologies such as GaN. Two advantages are the inherent improvement in ultraviolet
(UV) brightness, necessary for the biological sensor application where the signal-to-noise ratio (SNR) is enhanced by a bright
UV source, and the second is the availability of ZnO lattice-matched substrates, which will result in lower defect densities
than GaN, higher manufacturing yield, and then lower cost. The ZnO material system’s advantage in exciton binding energy of
60 MeV, a three-time improvement over GaN, will result in UV emitters with superior performance.1
An erratum to this article is available at . 相似文献
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A systematic study of the behaviour of Pd/p-ZnO thin film Schottky diode has been reported. The p-type ZnO thin film with improved stability has been grown on n-type Si by doping ZnO with copper.μSeebeck measurement confirmed the p-type nature of Cu-doped ZnO thin film. The X-ray diffraction spectra of the deposited film revealed polycrystalline nature with preferred growth orientation of (101) of ZnO film. The surface morphological study demonstrated the conformal deposition of a thin film over n-Si wafer. The estimated bandgap of Cu-doped p-type ZnO thin film from ellipsometric measurement turns out to be 3.14 eV at 300 K. The measured electrical parameters of the proposed Pd/p-ZnO Schottky diode have also been validated by the results of numerical simulation obtained by using ATLASTM device simulator. 相似文献
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We report first-principles density functional calculations of the polarizations, piezoelectric stress constants, and elastic constants for the II-VI oxides MgO, ZnO, and CdO in the wurtzite structure. Using our pseudopotential self-interaction corrected implementation of density functional theory, we obtain polarization values of −0.060, −0.022, and −0.10 C/m2, and piezoelectric constants, e33 (e31) of 1.64 (−0.58), 1.34 (−0.57), and 1.67 (−0.48) C/m2 for structurally relaxed MgO (with its in-plane lattice parameter fixed to that calculated for ZnO), ZnO, and CdO, respectively. The large polarization gradients between the end-point compounds in the MgO-ZnO-CdO system augur well for the production of large internal fields in ZnO-based polarization field effect transistors. 相似文献