Electronic structure and optical properties in ZnO:M(Co, Cd) Effect of band-gap variation

P. Palacios; rnI. Aguilera; rnP. Wahnon

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Electronic structure and optical properties in ZnO:M(Co, Cd) Effect of band-gap variation

机译：ZnO：M（Co，Cd）中的电子结构和光学性质带隙变化的影响

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ZnO doped with some transitions metals (ZnO:M) has several significant potential application. ZnO:Co is proposed to be used in advanced spintronic devices due to its high Curie temperature and large magnetic moments per transition metal. ZnO:Cd has potential applications in short-wavelength optoelectronic devices. This work focuses on an ab-initio study of the electronic and optical properties of ZnO:M doped with Co, and Cd. Theoretical calculations have been done with different computational codes, using the density functional theory (DFT) at the GGA and GGA+U level. The latter introduces a Hubbard term correction in the "d" levels of the Zn and Co. We used different supercells in order to have different realistic dilution levels which can be achieved in experiments. Doping effects on the features of the optical absorption are also studied and analysed in this work.

机译：掺杂有某些过渡金属（ZnO：M）的ZnO具有许多重要的潜在应用。 ZnO：Co由于居里温度高且每种过渡金属的磁矩大，因此被提议用于高级自旋电子器件中。 ZnO：Cd在短波长光电器件中具有潜在的应用。这项工作的重点是从头开始研究掺杂有Co和Cd的ZnO：M的电子和光学性质。已使用GGA和GGA + U级别的密度泛函理论（DFT），通过不同的计算代码进行了理论计算。后者在Zn和Co的“ d”水平引入了Hubbard项校正。我们使用了不同的超级电池，以具有可以在实验中实现的不同的实际稀释水平。这项工作还研究和分析了掺杂对光吸收特性的影响。

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来源
《Thin Solid Films》 |2010年第16期|P.4568-4571|共4页
作者
P. Palacios; rnI. Aguilera; rnP. Wahnon;
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作者单位

Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM. Ciudad Universitaria s, 28040 Madrid, Spain;

rnInstituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM. Ciudad Universitaria s, 28040 Madrid, Spain;

rnInstituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM. Ciudad Universitaria s, 28040 Madrid, Spain;

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正文语种 eng
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zinc oxide; electronic structure; optoelectronic properties;

机译：氧化锌电子结构光电特性;

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7. Electronic structure and optical properties in ZnO:M(Co, Cd). Effect of band-gap variation [O] . Palacios Clemente Pablo, Aguilera Bonet Irene, Wahnón Benarroch Perla 2010

机译：ZnO：M（Co，Cd）中的电子结构和光学性质。带隙变化的影响

Electronic structure and optical properties in ZnO:M(Co, Cd) Effect of band-gap variation

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