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Electronic structures of halogen-doped Cu20 based on DFT calculationsElectronic structures of halogen-doped Cu20 based on DFT calculationsElectronic structures of halogen-doped Cu20 based on DFT calculations 下载免费PDF全文
In order to construct p-n homojunction of Cu20-based thin film solar cells that may increase its conversion efficiency, to synthesize n-type Cu20 with high conductivity is extremely crucial, and considered as a challenge in the near future. The doping effects of halogen on electronic structure of Cu20 have been investigated by density function theory calculations in the present work. Halogen dopants form donor levels below the bottom of conduction band through gaining or losing electrons, suggesting that halogen doping could make Cu20 have n-type conductivity. The lattice distortion, the impurity formation energy, the position, and the band width of donor level of Cu201-xHx (H = F, C1, Br, I) increase with the halogen atomic number. Based on the calculated results, chlorine doping is an effective n-type dopant for Cu20, owing to the lower impurity formation energy and suitable donor level. 相似文献
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采用基于第一性原理的平面波超软赝势方法研究了掺杂不同价态S的锐钛矿相TiO2的晶体结构、杂质形成能、电子结构及光学性质.计算结果表明硫在掺杂体系中的存在形态与实验中的制备条件有关;掺杂后晶格发生畸变、原子间的键长及原子的电荷量也发生了变化,导致晶体中的八面体偶极矩增大; S 3p态与O 2p态、Ti 3d态杂化而使导带位置下移、价带位置上移及价带宽化,从而导致TiO2的禁带宽度变窄、光吸收曲线红移到可见光区.这些结果很好地解释了S掺杂锐钛矿相TiO2在可见光下具有优良的光催化性能的内在原因.根据计算结果分析比较了硫以不同离子价态掺杂对锐钛矿相TiO2电子结构和光催化性能影响的差别.
关键词:
2')" href="#">锐钛矿相TiO2
S掺杂
第一性原理
光催化性能 相似文献
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采用基于密度泛函理论的平面波超软赝势方法研究了纯锐钛矿相TiO2及掺杂3d过渡金属TiO2的几何、电子结构及光学性质. 计算结果表明掺杂能级的形成主要是掺杂过渡金属3d轨道的贡献,掺杂能级在禁带中的位置是决定TiO2吸收带边能否出现红移的重要因素. Cr,Mn,Fe,Ni,Co,Cu掺杂使TiO2的吸收带边产生红移,并在可见光区有一定的吸收系数; Sc,Zn掺杂使TiO2的吸收带边产生蓝移,但在可见光区有较大的吸收系数;掺V不但使TiO2的吸收带边产生红移,增强了在紫外光区的光吸收,而且在可见光区有非常大的吸收系数. 相似文献
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采用基于第一性原理的平面波超软赝势方法研究了掺杂不同价态S的锐钛矿相TiO2的晶体结构、杂质形成能、电子结构及光学性质.计算结果表明硫在掺杂体系中的存在形态与实验中的制备条件有关;掺杂后晶格发生畸变、原子间的键长及原子的电荷量也发生了变化,导致晶体中的八面体偶极矩增大;S 3p态与O 2p态、Ti 3d态杂化而使导带位置下移、价带位置上移及价带宽化,从而导致TiO2的禁带宽度变窄、光吸收曲线红移到可见光区.这些结果很好地解释了S掺杂锐钛矿相TiO2在可见光下具有优良的光催化性能的内在原因.根据计算结果分析比较了硫以不同离子价态掺杂对锐钛矿相TiO2电子结构和光催化性能影响的差别. 相似文献
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表面等离子激元是物理效应在光催化技术应用中的典型代表之一,作为新型光场调控技术为光催化技术的发展开辟了新的方向和思路,能够从全新的角度解决光催化技术的发展瓶颈,在过去十年来得到了广泛的研究。局域表面等离子体共振效应能够通过调节纳米颗粒的组成、形貌和介质环境等因素调控光催化体系的光谱响应范围。除此之外还能够通过增强光散射、热电子注入、诱导产生强烈的局域电场、加热周围环境等方法来增加光催化剂的氧化-还原反应速度、物质传输以及极化光催化材料表面的吸附分子,从而进一步增强材料的光催化性能。将这些优势集成到光催化材料体系中,能够显著提高传统光催化材料的太阳能转换效率,这是一个非常值得关注的发展方向。本文综述了局域表面等离子体共振效应在光催化技术中应用的基本原理、调控规律和应用等方面的研究进展,着重讨论了热电子的产生和迁移过程,贵金属中带间跃迁和表面等离子体共振效应的制约关系。最后,总结了表面等离子体光催化剂所面临的问题和挑战,并进行了相应的研究展望。 相似文献
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Constructing the hetrostructure is a feasible strategy to enhance the performances of photocatalysts. However, there are still some fundamental details and mechanisms for the specific design of photocatalysts with heterostructure,which need further confirming and explain.In this work,g-C3N4-based heterostructures are constructed with TiO2 in different ways,and their intrinsic factors to improve the photocatalytic activity are systematically studied by density functional theory(DFT).When g-C3N4 combines horizontally with TiO2 to form a heterostructure,the interaction between them is dominated by van der Waals interaction.Although the recombination of photo-generated electron-hole pair cannot be inhibited significantly,this van der Waals interaction can regulate the electronic structures of the two components,which is conducive to the participation of photo-generated electrons and holes in the photocatalytic reaction.When the g-C3N4 combines vertically with TiO2 to form a heterostructure,their interface states show obvious covalent features,which is very beneficial for the photo-generated electrons’ and holes’ transport along the opposite directions on both sides of the interface.Furthermore,the built-in electric field of g-C3N4/TiO2 heterostructure is directed from TiO2 layer to g-C3N4 layer under equilibrium,so the photo-generated electron-hole pairs can be spatially separated from each other.These calculated results show that no matter how g-C3N4 and TiO2 are combined together,the g-C3N4/TiO2 heterostructure can enhance the photocatalytic performance through corresponding ways. 相似文献
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