Comparative first principles study of ZnO doped with group III elements

Khuili Mohamed; Fazouan Nejma; El Makarim Hassna Abou; El Halani Ghizlane; Atmani El Houssine

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Comparative first principles study of ZnO doped with group III elements

机译：掺杂III族元素的ZnO的比较第一性原理研究

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In this paper, we present a comparative study of structural, electronic, optical and electrical properties of ZnO doped with aluminum, gallium and indium. The calculated structural parameters were obtained using the Generalized Gradient Approximation. The influence of doping ZnO on growth directions was investigated. The electronic structure, absorption coefficient, reflectivity, refraction index, and transparency were determined using the modified BeckeeJohnson potential implemented in the Wien2K code. The electrical conductivity was calculated for all compounds using the Boltzmann transport equation. We have found that these elements present a good optical and electrical conductivity with a significant improvement for the ZnO doped Al compared to the ZnO doped Ga or In. The results for pure and doped ZnO are in a good agreement with experimental and other theoretical studies and confirm their usability in photovoltaic devices. (C) 2016 Published by Elsevier B.V.

机译：在本文中，我们对铝，镓和铟掺杂的ZnO的结构，电子，光学和电学性质进行了比较研究。计算的结构参数是使用广义梯度近似获得的。研究了掺杂ZnO对生长方向的影响。电子结构，吸收系数，反射率，折射率和透明度使用在Wien2K代码中实现的改良BeckeeJohnson电势确定。使用玻耳兹曼输运方程计算所有化合物的电导率。我们已经发现，与掺杂ZnO的Ga或In相比，这些元素具有良好的光学和导电性，并且对ZnO掺杂的Al有显着改善。纯和掺杂的ZnO的结果与实验和其他理论研究非常吻合，并证实了它们在光伏器件中的可用性。（C）2016由Elsevier B.V.发布

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《Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics》 |2016年第2期|共8页
作者
Khuili Mohamed; Fazouan Nejma; El Makarim Hassna Abou; El Halani Ghizlane; Atmani El Houssine;
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正文语种 eng
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GGA; TB-mBJ; Boltzmann theory; Al doped ZnO; Ga doped ZnO; In doped ZnO;

机译：GGA;TB-mBJ;Boltzmann理论;Al掺杂的ZnO;Ga掺杂的ZnO;In掺杂的ZnO;

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1. Comparative first principles study of ZnO doped with group III elements [J] . Khuili Mohamed, Fazouan Nejma, El Makarim Hassna Abou, Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics . 2016,第Pta2期

机译：掺杂III族元素的ZnO的比较第一性原理研究
2. Magnetism mechanism in ZnO and ZnO doped with nonmagnetic elements X (X = Li, Mg, and Al): A first-principles study [J] . Q. J. Wang, J. B. Wang, X. L. Zhong, Applied Physics Letters . 2012,第13期

机译：掺杂非磁性元素X（X = Li，Mg和Al）的ZnO和ZnO中的磁性机理：第一性原理研究
3. The effect of doping with rare earth elements (Sc, Y, and La) on the stability, structural, electronic and photocatalytic properties of the O-termintaed ZnO surface; A first-principles study [J] . Lahmer M. A. Applied Surface Science . 2018,第NOVa1期

机译：掺杂稀土元素（Sc，Y和La）对O末端ZnO表面的稳定性，结构，电子和光催化性能的影响；第一性原理研究
4. Electronic properties of ZnO doped by rare-earth elements from first-principles [C] . Lanli Chen, Hongduo Hu, Zhihua Xiong International Conference on Manufacturing Science and Engineering . 2013

机译：ZnO的电子特性由稀土元素掺杂多原则
5. A first-principles study of structural, electronic and optical properties of GaN, ZnO and (GaN)1--x(ZnO) x. [D] . Liu, Jian. 2015

机译：GaN，ZnO和（GaN）1-x（ZnO）x的结构，电子和光学性质的第一性原理研究。
6. Property database for single-element doping in ZnO obtained by automated first-principles calculations [O] . Kanghoon Yim, Joohee Lee, Dongheon Lee, -1

机译：通过自动第一性原理计算获得的ZnO中单元素掺杂的特性数据库
7. Comparative studies of Al-doped ZnO and Ga-doped ZnO transparent conducting oxide thin films [O] . Min-Chul Jun, Sang-Uk Park, Jung-Hyuk Koh 2012

机译：Al掺杂ZnO和Ga掺杂ZnO透明导电氧化物薄膜的比较研究

Comparative first principles study of ZnO doped with group III elements

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