Si掺杂AlN的电子结构和光吸收

程 伟; 侯芹英; 苏希玉; 支晓芬; 司盼盼

doi:null

您当前的位置：

首页 >

文章列表页 >

Si掺杂AlN的电子结构和光吸收

论文 | 更新时间：2020-08-12

- Si掺杂AlN的电子结构和光吸收
- Electronic Structure and Optical Absorption of Si-doped AlN System
- 发光学报 2009年30卷第6期页码：802-806
- 作者机构：
  
  曲阜师范大学物理工程学院, 山东曲阜 273165
- 作者简介：
- 基金信息：
- DOI：
  中图分类号： O472.2;O481.1
- 收稿日期：2009-01-19，
  
  修回日期：1900-01-02，
  
  网络出版日期：2009-12-30，
  
  纸质出版日期：2009-12-30
- 稿件说明：
移动端阅览
程伟, 侯芹英, 苏希玉, 等. Si掺杂AlN的电子结构和光吸收[J]. 发光学报, 2009,30(6):802-806.

CHENG Wei, HOU Qin-ying, SU Xi-yu, et al. Electronic Structure and Optical Absorption of Si-doped AlN System[J]. Chinese journal of luminescence, 2009, 30(6): 802-806.
程伟, 侯芹英, 苏希玉, 等. Si掺杂AlN的电子结构和光吸收[J]. 发光学报, 2009,30(6):802-806. DOI：

CHENG Wei, HOU Qin-ying, SU Xi-yu, et al. Electronic Structure and Optical Absorption of Si-doped AlN System[J]. Chinese journal of luminescence, 2009, 30(6): 802-806. DOI：

摘要

基于密度泛函理论第一性原理的平面波超软赝势法

研究了Si掺杂纤锌矿AlN的电子结构和光吸收性质。结果表明:杂质能级位于导带底附近

与Al 3p能级复合形成导带底

使系统发生Mott相变;Si掺杂后在2.02 eV附近出现新的吸收峰

从而改善系统在可见光区的吸收特性。

Abstract

Using the first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density function theory

we studied the electronic structure and optical absorption of the Si-doped wurtzite AlN system. The obtained results showed that the impurity energy levels are located near the bottom of the conduction band of the host AlN

together with the Al 3p levels make the complex conduction band bottom

and a Mott phase transition takes place. With Si doping

a new absorption peak appears at about 2.02 eV

and thus the absorption property in the visible light range can be improved.

关键词

Keywords

references

. Zhou Xurong, Qin Zhixin, Lu Lin, et al. The influence of GaN/AlxGa1-xN superlattice(SLs) interlayer(IL) on the strain and threading dislocations(TDs) density of AlxGa1-xN grown on GaN/sapphire [J]. Chin. J. Lumin. (发光学报), 2008, 29 (4):701-706 (in Chinese).

. Hu Jiahui, Zhu Junshan, Feng Yuchun, et al. GaN growth on Si(111) by MOCVD [J]. Chin. J. Lumin. (发光学报), 2005, 25 (4):517-520 (in Chinese).

. Kawashima T, Yoshikawa H, Adachi S, et al. Optical properties of hexagonal GaN [J]. J. Appl. Phys., 1997, 82 (7):3528-3535.

. Song Young-Yeal, Quang Pham Hong, Pham Van-Thai, et al. Change of optical band gap and magnetization with Mn concentration in Mn-doped AlN films [J]. Journal of Magnetism and Magnetic Materials, 2005, 290-291 :1375-1378.

. Wu R Q, Shen L, Yang M, et al. Enhancing hole concentration in AlN by Mg ∶ O codoping: Ab initio study [J]. Phys. Rev. B, 2008, 77 (7):073203-1-4.

. Liu Qijia, Zhang Rong, Xie Zili, et al. Study on the processing of buffer and epilayer during the two-step growth of AlN [J]. Science in China, E: Technological Science (中国科学 E: 技术科学), 2008, 38(7):1080-1084 (in Chinese).

. Taniyasu Y, Kasu M, Kobayashi N. Intentional control of n-type conduction for Si-doped AlN and AlxGa1-xN [J]. Appl. Phys. Lett., 2002, 81 (7):1255-1257.

. Taniyasu Y, Kasu M, Makimoto T. Electrical conduction properties of n-type Si-doped AlN with high electron mobility [J]. Appl. Phys. Lett., 2004, 85 (20):4672-4674.

. Nakarmi M L, Kim K H, Zhu K, et al. Transport properties of highly conductive n-type Al-rich AlxGa1-xN [J]. Appl. Phys. Lett., 2004, 85 (17):3769-3771.

. Ive T, Brandt O, Kostial H, et al. Controlled n-type doping of AlN ∶ Si films grown on 6H-SiC (0001) by plasma-assisted molecular beam epitaxy [J]. Appl. Phys. Lett., 2005, 86 (2):024106-1-3.

. Yim W M, Stofko E J, Zanzucchi P J, et al. Epitaxially grown AlN and its optical band gap [J]. J. Appl. Phys., 1973, 44 (1):292-296.

. Payne M C, Teter M P, Allan D C, et al. Iterative minimization techniques for ab initio total-energy calculation: molecular dynamics and conjugate gradients [J]. Rev. Mod. Phys., 1992, 64 (4):1045-1097.

. Perdew J P, Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy [J]. Phys. Rev. B, 1992, 45 (23):13244-13249.

. Segall M D, Philip Lindan J D, Probert M J, et al. First-principles simulation:ideas, illustrations and the CAETEP code [J]. J. Phys. Cond. Matt., 2002, 14 :2717-2744.

. Vanderbilt D. Soft selfconsistent pseudopotentials in a generalized eigenvalue formalism [J]. Phys. Rev. B, 1990, 41 (11):7892-7895.

. Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple [J]. Phys. Rev. Lett., 1996, 77 (18):3865-3868.

. Christensen N E, Gorczyca I. Optical and structural properties of Ⅲ-Ⅴ nitrides under pressure [J]. Phys. Rev. B, 1994, 50 (7):4397-4415.

. Strite S, Morkoc H. GaN, AlN, and InN: A review [J]. J. Vac. Sci. Technol. B, 1991, 10 (4):1237-1266.

. Zhang Limin, Fan Guanghan, Ding Shaofeng. First-principles calculation of AlN electronic structure by doping with Mg and Zn [J]. Acta Phys. Chim. Sin. (物理化学学报), 2007, 23 (10):1498-1502 (in Chinese).

. Li Zhiyang, Zhou Changjie, Lin Wei, et al. Influence of intercalated Li on electronic structures and optical properties of V2O5 [J]. Chin. J. Lumin. (发光学报), 2007, 28 (1):1-6 (in English).

. Hou Qingyu, Zhang Yue, Zhang Tao. Study on first principle of optical property of oxygen vacancy-doped anatase TiO2 [J]. Acta Optica Sinica (光学学报), 2008, 28 (7):1347-1352 (in Chinese).

. Yu H L, Yang G W, Xiao Y, et al. Band structure and optical properties of single-bonded cubic nitrogen: A first-principle study [J]. Chem. Phys. Lett., 2006, 419 (4-6):450-453.

. Persson C, Ahujia R, Ferreira A, et al. First-principle calculations of optical properties of wurtzite AlN and GaN [J]. J. Crystal Growth, 2001, 231 :407-414.

. Zeisel R, Bayerl M W, Goennenwein S T B, et al. DX-behavior of Si in AlN [J]. Phys. Rev. B, 2000, 61 (24): R16283-R16286.

浏览量

312

下载量

CSCD

文章被引用时，请邮件提醒。

提交

工具集

关联资源

Ce³⁺/Eu²⁺掺杂无机发光材料构效关系与唯象理论

Si掺杂对GaAs纳米线发光特性的影响

无机钙钛矿太阳能电池Cs₂SnI₆的电子结构和光学性质的第一性原理研究

CdSe_xS_1-x电子学结构及光学性质的第一性原理研究

点缺陷对Al_0.5Ga_0.5N纳米片的电子性质和光学性质影响:第一性原理研究