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61.
采用基于密度泛函理论的第一性原理赝势法对B缺陷在ZnO中的存在形式进行了理论分析,对B-N共掺杂ZnO体系的晶格结构、杂质形成能、杂质态密度及电子结构进行了系统的研究.研究表明,B缺陷在掺杂体系中主要以BZn的形式存在,这种结构会引起相应的晶格收缩;研究发现与以往的N掺杂相比,共掺结构具有更低的杂质形成能和更高的化学稳定性,因此更加适合掺杂.此外,共掺能够形成更低的受主能级,因而减小了受主的杂质电离能,提高了受主态密度;研究显示共掺结构下的杂质N原子与体相Zn原子之间的键合能力提高,受主原子得电子的能力增强,因此B-N共掺有望成为一种更为有效的p型掺杂手段. 相似文献
62.
63.
采用基于密度泛函理论的第一性原理赝势法对Ag-N共掺杂ZnO体 系以及间隙N和间隙H掺杂p型ZnO: (Ag, N)体系的缺陷形成能和离化能进行了研究. 结果表明, 在AgZn和NO所形成的众多受主复合体中, AgZn-NO受主对不仅具有较低的缺陷形成能同时其离化能也相对较小, 因此, AgZn-NO受主对的形成是Ag-N共掺ZnO体系实现p型导电的主要原因. 研究发现, 当ZnO: (Ag, N)体系有额外间隙N原子存在时, AgZn-NO受主对容易与Ni形成AgZn-(N2)m O施主型缺陷, 该施主缺陷的形成降低了Ag-N共掺ZnO的掺杂效率因而不利于p型导电. 当间隙H引入到ZnO: (Ag, N)体系时, Hi易与AgZn-NO受主对形成 受主-施主-受主复合结构(AgZn-Hi-NO), 此复合体的形成不仅提高了AgZn-NO受主对在ZnO中的固溶度, 同时还能使其受主能级变得更浅而有利于p型导电. 因此, H辅助Ag-N共掺ZnO可能是一种有效的p型掺杂手段.
关键词:
p型ZnO
缺陷形成能
受主离化能
第一性原理 相似文献
64.
构建了用于催化烯烃与过氧化氢环氧化反应的高效、 绿色催化反应体系. 首先, 通过水热合成法制备了纳米SnO2, 并在320 ℃下煅烧. 随后, 对所有催化剂进行X射线衍射(XRD)、 紫外-可见漫反射光谱(UV-Vis)、 傅里叶变换红外光谱(FTIR)、 扫描电子显微镜(SEM)和透射电子显微镜(TEM)表征. 进一步将催化剂用于以H2O2水溶液为氧化剂环氧化各种官能化烯烃(包括环烯烃, 苯乙烯和直链烯烃)的反应, 以高转化率和高选择性得到了环氧化物. 在相似的反应条件下, 发现合成的纳米SnO2-170催化剂在催化1-甲基环己烯与H2O2的环氧化反应中的活性最佳, 在2 h内1-甲基环己烯的转化率达到100%, 环氧化物选择性达到100%. 相似文献
65.
Well Dispersed SnO2 Nanoclusters Preparation and Modulation of Metal-Insulator Transition Induced by Ionic Liquid
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Zhong-hu Liu Xing Chen Yi-yu Zhu Si-han Zhao Zhi-qiang Wang Feng Wang Qiang-qiang Meng Lei Zhu Qin-fang Zhang Bao-lin Wang Le-le Fan 《化学物理学报(中文版)》2019,32(2):248-252
Tin dioxide (SnO2) has attracted broad interest due to its particular gas-sensor property. Nano- or atom-scale SnO2 material has always been the aim in order to ultimately improve the sensitivity. However, until now, it remains difficult to synthesize SnO2 nanoclusters by using traditional methods. In the present work, we have achieved the preparation of SnO2 nanoclusters by using the cluster beam deposition technique. The obtained nanoclusters were well characterized by high resolution transmission electron microscope HR-TEM. Results indicated the formation of the well-dispersed SnO2 nanoclusters with uniform size distribution (5-7 nm). Furthermore, an obvious metal insulator transition was observed by gating with ionic liquid. Combined with theory calculation, the corresponding mechanism was systematically analyzed from oxygen vacancy induced electron doping. 相似文献
66.
采用模板辅助法制备了SnO2/TiO2复合空心球,样品直径为1.5~4.0μm,比表面积达到了92.9 m^2·g^-1,复合空心球表现出优越的光散射性能.以这种复合空心球作为染料敏化太阳能电池的光阳极,电池的光电转换效率可达到7.72%,高于SnO2微米球(2.70%)和TiO2微米球(6.26%).此外,以锐钛矿型TiO2纳米晶作为底层,SnO2/TiO2复合空心球作为光散射层制备的双层结构光阳极,电池光电转换效率进一步提升至8.43%. 相似文献
67.
Yanchuan Hu Yifei Gao Pengcheng Li Xiang Gao Zhitian Liu 《Journal of polymer science. Part A, Polymer chemistry》2022,60(6):1002-1012
Developing new D-A conjugated polymer system for thermoelectric (TE) application is highly desirable. Herein, a series of random copolymers by incorporating 3,4-ethylenedioxythiophene (EDOT) electron rich units into a diketopyrrolopyrrole (DPP) D-A conjugated polymer were designed and synthesized. Compared to the alternating conjugated copolymer PDPP-3T, the HOMO level of the random copolymers are increased as part of the electron deficiency acceptor DPP units in the polymer chain were superseded by electron rich EDOT, which could contribute to effective p-doping. Moreover, through incorporating EDOT to construct random copolymers, it can also induce an orientation change from face-on dominated to edge-on dominated orientation as well as enhance the packing of copolymer chains, which is beneficial to the charge transport. Under same doping condition, the electrical conductivities of the doped polymers increase and the Seebeck coefficient decrease as the increasing of EDOT content, resulting in an optimized power factor of 6.4 μW m−1 K−2 for the random polymer with EDOT content of 40% which is four times higher than that of alternating conjugated copolymer PDPP-3T. These results demonstrated that constructing random copolymers by incorporating more electronic donors into D-A conjugated polymers may be a promising strategy for developing TE conjugated polymers. 相似文献
68.
Jun-Liang Zhao Xiao-Min Li Ji-Ming Bian Wei-Dong Yu Can-Yun Zhang 《Journal of Crystal Growth》2005,280(3-4):495-501
Nitrogen-doped ZnO films were deposited on silicon (1 0 0) substrate using zinc acetate and ammonium acetate aqueous solution as precursors by ultrasonic spray pyrolysis. Successful p-type doping can be realized at optimized substrate temperature. The p-type ZnO films show excellent electrical properties such as hole concentration of 1018 cm−3, hole mobility of 102 cm2 V−1 s−1 and resistivity of 10−2 Ω cm. In the photoluminescence measurement, a strong near-band-edge emission was observed, while the deep-level emission was almost undetectable in both undoped and N-doped ZnO films. The growth and doping mechanism of N-doped ZnO films were discussed. 相似文献
69.
CeO2/SnO2纳米材料的制备与气敏性能研究 总被引:2,自引:1,他引:1
本文应用溶胶-凝胶法制备了7种不同成分和煅烧温度的CeO2/SnO2材料,应用X射线衍射方法对其中的3种进行了结构表征和粒度分析,运用自组装的气敏性能设备检测了该7种不同成分的CeO2/SnO2材料的气敏性能,简要分析了其气敏机理。结果表明:掺杂CeO2有利于SnO2晶粒的细化;掺杂CeO2和La2O3可改变或提高SnO2气敏材料对某些气体的气敏性能;煅烧温度在600℃~800℃之间,掺杂2?O2的CeO2/SnO2气敏材料,随煅烧温度上升,气敏性能下降;煅烧温度600℃、掺杂5?O2的CeO2/SnO2气敏材料,对乙醇具有较高的灵敏度和选择性,具有开发应用价值;CeO2/SnO2气敏材料的气敏机理为表面电导控制型。 相似文献
70.
Laura Calió Dr. Samrana Kazim Prof. Michael Grätzel Dr. Shahzada Ahmad 《Angewandte Chemie (International ed. in English)》2016,55(47):14522-14545
The pressure to move towards renewable energy has inspired researchers to look for ideas in photovoltaics that may lead to a major breakthrough. Recently the use of perovskites as a light harvester has lead to stunning progress. The power conversion efficiency of perovskite solar cells is now approaching parity (>22 %) with that of the established technology which took decades to reach this level of performance. The use of a hole transport material (HTM) remains indispensable in perovskite solar cells. Perovskites can conduct holes, but they are present at low levels, and for efficient charge extraction a HTM layer is a prerequisite. Herein we provide an overview of the diverse types of HTM available, from organic to inorganic, in the hope of encouraging further research and the optimization of these materials. 相似文献