Bandgap engineering to tune the optical properties of BexMg1-xX (X=S, Se, Te) alloys

doi:10.1088/1674-1056/27/1/016101

中国物理B ›› 2018, Vol. 27 ›› Issue (1): 16101-016101.doi: 10.1088/1674-1056/27/1/016101

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Bandgap engineering to tune the optical properties of Be_xMg_1-xX (X=S, Se, Te) alloys

B Sabir, N A Noor, M Rashid, Fasih Ud Din, Shahid M Ramay, Asif Mahmood

1 Centre for Advanced Studies in Physics, Government College University, Lahore, 54000, Pakistan;
2 Department of Physics, School of Science, University of Management and Technology, Lahore, Pakistan;
3 Department of Physics, COMSATS Institute of Information Technology, 44000 Islamabad, Pakistan;
4 Department of Physics, Division of Science and Technology, University of Education Township Campus Lahore, Pakistan;
5 Physics and Astronomy Department, College of Science King Saud University Riyadh, Saudi Arabia;
6 Chemical Engineering Department, College of Engineering King Saud University Riyadh, Saudi Arabia

收稿日期:2017-07-28 修回日期:2017-08-29 出版日期:2018-01-05 发布日期:2018-01-05
通讯作者: N A Noor E-mail:naveedcssp@gmail.com

Bandgap engineering to tune the optical properties of Be_xMg_1-xX (X=S, Se, Te) alloys

B Sabir¹, N A Noor², M Rashid³, Fasih Ud Din⁴, Shahid M Ramay⁵, Asif Mahmood⁶

1 Centre for Advanced Studies in Physics, Government College University, Lahore, 54000, Pakistan;
2 Department of Physics, School of Science, University of Management and Technology, Lahore, Pakistan;
3 Department of Physics, COMSATS Institute of Information Technology, 44000 Islamabad, Pakistan;
4 Department of Physics, Division of Science and Technology, University of Education Township Campus Lahore, Pakistan;
5 Physics and Astronomy Department, College of Science King Saud University Riyadh, Saudi Arabia;
6 Chemical Engineering Department, College of Engineering King Saud University Riyadh, Saudi Arabia

Received:2017-07-28 Revised:2017-08-29 Online:2018-01-05 Published:2018-01-05
Contact: N A Noor E-mail:naveedcssp@gmail.com

摘要/Abstract

摘要： Structural, electronic, and optical properties of alloys Be_xMg_1-xX(X=S, Se, Te) in the assortment 0 < x < 1 were theoretically reported for the first time in zinc-blende (ZB) phase. The calculations were carried out by using full-potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) formalism contained by the framework of density functional theory (DFT). Wu-Cohen (WC) generalized gradient approximation (GGA), based on optimization energy, has been applied to calculate these theoretical results. In addition, we used Becke and Johnson (mBJ-GGA) potential, modified form of GGA functional, to calculate electronic structural properties up to a high precision degree. The alloys were composed with the concentrations x=0.25, 0.5, and 0.75 in pursuance of ‘special quasi-random structures’ (SQS) approach of Zunger for the restoration of disorder around the observed site of alloys in the first few shells. The structural parameters have been predicted by minimizing the total energy in correspondence of unit cell volume. Our alloys established direct band gap at different concentrations that make their importance in optically active materials. Furthermore, density of states was discussed in terms of the contribution of Be and Mg s and chalcogen (S, Se, and Te) s and p states and observed charge density helped us to investigate the bonding nature. By taking into consideration of immense importance in optoelectronics of these materials, the complex dielectric function was calculated for incident photon energy in the range 0-15 eV.

关键词: Be_xMg_1-xX(X=S, Se, Te) alloys, zinc-blende (ZB) phase, density functional theory (DFT), electronic and optical properties

Abstract: Structural, electronic, and optical properties of alloys Be_xMg_1-xX(X=S, Se, Te) in the assortment 0 < x < 1 were theoretically reported for the first time in zinc-blende (ZB) phase. The calculations were carried out by using full-potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) formalism contained by the framework of density functional theory (DFT). Wu-Cohen (WC) generalized gradient approximation (GGA), based on optimization energy, has been applied to calculate these theoretical results. In addition, we used Becke and Johnson (mBJ-GGA) potential, modified form of GGA functional, to calculate electronic structural properties up to a high precision degree. The alloys were composed with the concentrations x=0.25, 0.5, and 0.75 in pursuance of ‘special quasi-random structures’ (SQS) approach of Zunger for the restoration of disorder around the observed site of alloys in the first few shells. The structural parameters have been predicted by minimizing the total energy in correspondence of unit cell volume. Our alloys established direct band gap at different concentrations that make their importance in optically active materials. Furthermore, density of states was discussed in terms of the contribution of Be and Mg s and chalcogen (S, Se, and Te) s and p states and observed charge density helped us to investigate the bonding nature. By taking into consideration of immense importance in optoelectronics of these materials, the complex dielectric function was calculated for incident photon energy in the range 0-15 eV.

Key words: Be_xMg_1-xX(X=S,Se,Te) alloys, zinc-blende (ZB) phase, density functional theory (DFT), electronic and optical properties

中图分类号: (Alloys )

61.66.Dk

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.-b (Electron density of states and band structure of crystalline solids) 51.70.+f (Optical and dielectric properties)

B Sabir,N A Noor,M Rashid,Fasih Ud Din,Shahid M Ramay,Asif Mahmood. Bandgap engineering to tune the optical properties of Be_xMg_1-xX (X=S, Se, Te) alloys[J]. 中国物理B, 2018, 27(1): 16101-016101.

B Sabir, N A Noor, M Rashid, Fasih Ud Din, Shahid M Ramay, Asif Mahmood. Bandgap engineering to tune the optical properties of Be_xMg_1-xX (X=S, Se, Te) alloys[J]. Chin. Phys. B, 2018, 27(1): 16101-016101.

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Bandgap engineering to tune the optical properties of Be_xMg_1-xX (X=S, Se, Te) alloys

Bandgap engineering to tune the optical properties of Be_xMg_1-xX (X=S, Se, Te) alloys

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