半导体光电, 2019, 40 (1): 64, 网络出版: 2019-03-25  

La/N共掺Ba5Nb4O15的光电性能的第一性原理研究

Calculations on Optoelectronic Properties of La/N Co-doped Ba5Nb4O15by Using First-principle
作者单位
北京工商大学 理学院, 北京 100048
摘要
采用密度泛函理论(DFT)第一性原理方法研究了La/N共掺对二维钙钛矿Ba5Nb4O15的电子结构、光吸收系数和迁移率的调制作用。计算结果表明, 在所选择的掺杂浓度下, La/N共掺使其带隙减小了1.46eV, 且仍保持直接带隙, 价带顶和导带底都在Γ点。同时, 由于掺杂后引入杂质能级使带隙减小, 吸收光谱出现明显的红移, 可见光区域的光吸收系数显著增大, 可有效提高对太阳光的利用率。另外, 掺杂后电子和空穴的有效质量显著减小, 迁移率提高3~5倍, 进一步增强了材料的光电与光催化性能。
Abstract
The modulation effects of La/N co-doping on its electronic structures, optical absorption coefficient, and carrier mobility were studied by using the first-principles calculations. The computational results reveal that La/N co-doping reduces the bandgap by 1.46eV, and meanwhile the direct band can still maintain with both the valence band maximum and conduction band minimum locating at the Γ point. Moreover, the impurity level induced by doping reduces the bandgap, resulting in obvious redshift of the absorption edge, thus the optical absorption coefficient of visible-light region is enhanced considerably, which can greatly improve the utilization of sunlight. Furthermore, due to the remarkable reduction of the effective masses of electrons and hole of the co-doped materials, the carrier mobility is increased by 3~5 times, thus the optoelectronic and photocatalytic performance of the material is further enhanced.

杨露露, 陈晓白, 耿爱丛, 李熊, 车兴来, 朱耀辉. La/N共掺Ba5Nb4O15的光电性能的第一性原理研究[J]. 半导体光电, 2019, 40(1): 64. YANG Lulu, CHEN Xiaobai, GENG Aicong, LI Xiong, CHE Xinglai, ZHU Yaohui. Calculations on Optoelectronic Properties of La/N Co-doped Ba5Nb4O15by Using First-principle[J]. Semiconductor Optoelectronics, 2019, 40(1): 64.

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