Ab-initio calculations of bandgap tuning of In1-xGaxY (Y = N, P) alloys for optoelectronic applications

doi:10.1088/1674-1056/abf128

中国物理B ›› 2021, Vol. 30 ›› Issue (11): 116301-116301.doi: 10.1088/1674-1056/abf128

Ab-initio calculations of bandgap tuning of In_1-xGa_xY (Y = N, P) alloys for optoelectronic applications

Muhammad Rashid^1,†, Jamil M², Mahmood Q^3,4, Shahid M Ramay^5,‡, Asif Mahmood A⁶, and Ghaithan H M⁵

1 Department of Physics, Ghazi University City Campus, Dera Ghazi Khan, 32200, Pakistan;
2 Department of Physics, COMSATS University Islamabad, Islamabad 44000, Pakistan;
3 Basic and Applied Scientific Research Center(BASRC), College of Science of Dammam, Imam Abdulrahman Bin Faisal University, P. O. Box 383, Dammam 31113, Saudi Arabia;
4 Department Physics, College of Science, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam 31441, Saudi Arabia;
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:2021-02-06 修回日期:2021-03-18 接受日期:2021-03-25 出版日期:2021-10-13 发布日期:2021-11-06
通讯作者: Muhammad Rashid, Shahid M Ramay E-mail:rapakistana@yahoo.com,mrashid@gudgk.edu.pk;schaudhry@ksu.edu.sa

Ab-initio calculations of bandgap tuning of In_1-xGa_xY (Y = N, P) alloys for optoelectronic applications

Muhammad Rashid^1,†, Jamil M², Mahmood Q^3,4, Shahid M Ramay^5,‡, Asif Mahmood A⁶, and Ghaithan H M⁵

1 Department of Physics, Ghazi University City Campus, Dera Ghazi Khan, 32200, Pakistan;
2 Department of Physics, COMSATS University Islamabad, Islamabad 44000, Pakistan;
3 Basic and Applied Scientific Research Center(BASRC), College of Science of Dammam, Imam Abdulrahman Bin Faisal University, P. O. Box 383, Dammam 31113, Saudi Arabia;
4 Department Physics, College of Science, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam 31441, Saudi Arabia;
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:2021-02-06 Revised:2021-03-18 Accepted:2021-03-25 Online:2021-10-13 Published:2021-11-06
Contact: Muhammad Rashid, Shahid M Ramay E-mail:rapakistana@yahoo.com,mrashid@gudgk.edu.pk;schaudhry@ksu.edu.sa

摘要/Abstract

摘要： The Ⅲ-V alloys and doping to tune the bandgap for solar cells and other optoelectronic devices has remained a hot topic of research for the last few decades. In the present article, the bandgap tuning and its influence on optical properties of In_1-xGa_xN/P, where (x = 0.0, 0.25, 0.50, 0.75, and 1.0) alloys are comprehensively analyzed by density functional theory based on full-potential linearized augmented plane wave method (FP-LAPW) and modified Becke and Johnson potentials (TB-mBJ). The direct bandgaps turn from 0.7 eV to 3.44 eV, and 1.41 eV to 2.32 eV for In_1-xGa_xN/P alloys, which increases their potentials for optoelectronic devices. The optical properties are discussed such as dielectric constants, refraction, absorption, optical conductivity, and reflection. The light is polarized in the low energy region with minimum reflection. The absorption and optical conduction are maxima in the visible region, and they are shifted into the ultraviolet region by Ga doping. Moreover, static dielectric constant ε₁(0) is in line with the bandgap from Penn's model.

关键词: density functional theory, direct bandgap III-V semiconductors, tuning of optical band gap, solar cell applications

Abstract: The Ⅲ-V alloys and doping to tune the bandgap for solar cells and other optoelectronic devices has remained a hot topic of research for the last few decades. In the present article, the bandgap tuning and its influence on optical properties of In_1-xGa_xN/P, where (x = 0.0, 0.25, 0.50, 0.75, and 1.0) alloys are comprehensively analyzed by density functional theory based on full-potential linearized augmented plane wave method (FP-LAPW) and modified Becke and Johnson potentials (TB-mBJ). The direct bandgaps turn from 0.7 eV to 3.44 eV, and 1.41 eV to 2.32 eV for In_1-xGa_xN/P alloys, which increases their potentials for optoelectronic devices. The optical properties are discussed such as dielectric constants, refraction, absorption, optical conductivity, and reflection. The light is polarized in the low energy region with minimum reflection. The absorption and optical conduction are maxima in the visible region, and they are shifted into the ultraviolet region by Ga doping. Moreover, static dielectric constant ε₁(0) is in line with the bandgap from Penn's model.

Key words: density functional theory, direct bandgap III-V semiconductors, tuning of optical band gap, solar cell applications

中图分类号: (Phonon states and bands, normal modes, and phonon dispersion)

63.20.D-

63.20.-e (Phonons in crystal lattices) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 72.40.+w (Photoconduction and photovoltaic effects)

Muhammad Rashid, Jamil M, Mahmood Q, Shahid M Ramay, Asif Mahmood A, and Ghaithan H M. Ab-initio calculations of bandgap tuning of In_1-xGa_xY (Y = N, P) alloys for optoelectronic applications[J]. 中国物理B, 2021, 30(11): 116301-116301.

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Ab-initio calculations of bandgap tuning of In_1-xGa_xY (Y = N, P) alloys for optoelectronic applications

Ab-initio calculations of bandgap tuning of In_1-xGa_xY (Y = N, P) alloys for optoelectronic applications

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