Electronic and optical properties of AlxGayIn1-x-yAs quaternary alloys with and without relaxation lattice matched to InP for laser applications: First-principles study

被引：16

作者：

Benchehima, Miloud ^{[1
]}

Abid, Hamza ^{[1
]}

机构：

[1] Sidi Bel Abbes Djillali Liabes Univ, Appl Mat Lab, Res Ctr CFTE, Sidi Bel Abbes 22000, Algeria

来源：

OPTIK | 2016年 / 127卷 / 16期

关键词：

Semiconductors; Density functional theory; Electronic properties; Electronic band structure; Optical properties; FP-LAPW method; VAPOR-PHASE EPITAXY; BAND-STRUCTURE CALCULATIONS; REFRACTIVE-INDEXES; 1ST PRINCIPLES; AB-INITIO; SEMICONDUCTORS; PARAMETERS; ARSENIDE; SOLIDS; GROWTH;

D O I：

10.1016/j.ijleo.2016.04.092

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

In this paper, the (FP-LAPW) calculations based on density functional theory (DFT) have been performed. To study the structural, electronic and optical properties of the AlxGayIn1-x-yAs/InP with a number of compositions (0.03125 <= x <= 0.40625 and 1 - x - y = 0.53125). The (GGA-WC) of Wu and Cohen has been used to calculate the structural properties while the (GGA-BPEsol) and (GGA-EV) of Engel and Vodka as well as the recently (TB-mBJ) are employed to calculate the electronic properties of AlxGayIn1-x-yAs with and without relaxation. It is found that the lattice constant of the AlxGayIn1-x-yAs/InP alloy are almost identical. It is also observed that the lattice constant of the AlxGayIn1-x-yAs alloys can be controlled by In concentration while the band gap can be adjusted by Al concentration. The calculated band structures show that the quaternary AlxGayIn1-x-yAs/InP are direct-gap semiconductors for all Al concentrations x (0.03125 <= x <= 0.40625). Moreover, this band gap exhibits small bowing parameters. The results for optical properties are also discussed in detail. We have compared the results obtained to the existing theoretical and experimental data. The calculation endorses that the AlxGayIn1-x-yAs/InP compound is a promising candidate for optoelectronics. (C) 2016 Elsevier GmbH. All rights reserved.

引用

页码：6541 / 6558

页数：18

共 50 条

[41] First-principles calculation of structural, electronic, and optical properties of zinc-blende AlxGa1-xN alloys [J].

Li, Dan ;

Zhang, Xinghong ;

Zhu, Zhenye ;

Zhang, Huayu .

SOLID STATE SCIENCES, 2011, 13 (09) :1731-1734

[42] A first-principles study on the structural, elastic, electronic, optical, lattice dynamical, and thermodynamic properties of zinc-blende CdX (X = S, Se, and Te) [J].

Guo, Lei ;

Zhang, Shengtao ;

Feng, Wenjiang ;

Hu, Ge ;

Li, Wenpo .

JOURNAL OF ALLOYS AND COMPOUNDS, 2013, 579 :583-593

[43] Structural, electronic, and optical properties of ZnO1-xSex alloys using first-principles calculations [J].

Rashid, Muhammad ;

Hussain, Fayyaz ;

Imran, Muhammad ;

Ahmad, S. A. ;

Noor, N. A. ;

Sohaib, M. U. ;

Alay-e-Abbas, S. M. .

CHINESE PHYSICS B, 2013, 22 (08)

[44] First-principles study of the structural, electronic and optical properties of the cubic triangular quaternary ZnxCdyHg1-x-yTe alloys under hydrostatic pressure [J].

Kadari, F. ;

Abdiche, A. ;

Semari, F. ;

Moussa, R. ;

Seddik, T. ;

Wang, X. T. ;

Khenata, R. .

CHINESE JOURNAL OF PHYSICS, 2019, 59 :189-209

[45] First-Principles Calculations of Structural, Electronic, Optical, and Thermodynamic Properties of CdS, CdTe and Their Ternary Alloys CdS1-xTex (0.0 ≤ x ≤ 1.0) [J].

Ameri, M. ;

Mesbah, S. ;

Al-Douri, Y. ;

Bouhafs, B. ;

Varshney, D. ;

Ameri, I. .

ACTA PHYSICA POLONICA A, 2014, 125 (05) :1110-1117

[46] Structural and electronic properties of zincblende phase of Tl x Ga1-x As y P1-y quaternary alloys: First-principles study [J].

Gulebaglan, Sinem E. ;

Dogan, Emel K. ;

Aycibin, Murat ;

Secuk, Mehmet N. ;

Erdinc, Bahattin ;

Akkus, Harun .

CENTRAL EUROPEAN JOURNAL OF PHYSICS, 2013, 11 (12) :1680-1685

[47] FIRST-PRINCIPLES CALCULATION OF STRUCTURAL, ELECTRONIC, AND OPTICAL PROPERTIES OF InP1-X SbX USING WC-mBJ FOR NANOSCALE IR APPLICATIONS [J].

Chaudhary, Priya ;

Rathi, Amit ;

Singh, Amit Kumar .

NANOSCIENCE AND TECHNOLOGY-AN INTERNATIONAL JOURNAL, 2024, 15 (04) :25-42

[48] First-principles calculations of electronic and optical properties of AgGa1-xTlxS2 alloys: Analyses and design for solar cell applications [J].

Mouacher, R. ;

Seddik, T. ;

Rezini, B. ;

Ul Haq, Bakhtiar ;

Batouche, M. ;

Ugur, G. ;

Ugur, S. ;

Belfedal, A. .

JOURNAL OF SOLID STATE CHEMISTRY, 2022, 309

[49] Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi2O6: A First-Principles Study [J].

Liu, Lin ;

Wang, Dianhui ;

Zhong, Yan ;

Hu, Chaohao .

APPLIED SCIENCES-BASEL, 2019, 9 (07)

[50] The Structural, Electronic and Optical Properties of the AlAs/InP/CdS Heterotrilayer: A First-Principles Study [J].

Deng Lichuan ;

Zhou, Xiaolong ;

Jie, Yu ;

Wang, Lihui .

JOURNAL OF ELECTRONIC MATERIALS, 2022, 51 (12) :7297-7303

← 1 2 3 4 5 →