Exploring structural, electronic, magnetic, and optical response of GaN-X (X=Sr, ba, cs, mg) materials for optoelectronic applications

M. Junaid Iqbal Khan; Hafiza Saima Batool; Imran Taj; Abid Latif; Javed Ahmad; M. Yousef; Urva Gull; Perveen Akhtar; Juan Liu; Hira Kiran; Asif Rasheed; Sana Khalid; Hadeeqa Tehreem; Hamid Ullah

doi:10.1016/j.physb.2023.415415

Exploring structural, electronic, magnetic, and optical response of GaN-X (X=Sr, ba, cs, mg) materials for optoelectronic applications

M. Junaid Iqbal Khan^*
, Hafiza Saima Batool
, Imran Taj
, Abid Latif
, Javed Ahmad
, M. Yousef
, Urva Gull
, Perveen Akhtar
, Juan Liu
, Hira Kiran
, Asif Rasheed
, Sana Khalid
, Hadeeqa Tehreem
, Hamid Ullah

^*Corresponding author for this work

School of Optics and Photonics

Research output: Contribution to journal › Article › peer-review

Abstract

This research explores the structural, electronic, magnetic, and optical properties of GaN-X (X = Sr, Ba, Cs, Mg) materials. First principle calculations based on full potential linearized augmented plane wave (FP-LAPW) method is executed in Wien2k code. PBE-GGA approximation is used to approximate exchange-correlation functional. Sr 3d-states, Ba 5p-states, Cs 5p-states, and Mg 2p-states help in improving electronic properties. The magnetic character of the proposed materials is revealed with net magnetic moment values of, 2.9639 μ_B, 2.3316 μ_B, 3.4179 μ_B, and 3.1697 μ_B, respectively. Optical absorption shows blueshift for Ba@GaN and Mg@GaN while Sr@GaN and Cs@GaN spectra show redshift. Absorption and conductivity are enhanced in the UV region, along with decrease in reflectivity. Optical response of proposed materials illustrate to make use of these materials for production of high energy UV optoelectronics, photonics, memory, spintronics and photovoltaic devices.

Original language	English
Article number	415415
Journal	Physica B: Condensed Matter
Volume	672
DOIs	https://doi.org/10.1016/j.physb.2023.415415
Publication status	Published - 1 Jan 2024

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Density of states (DOS)
Gallium nitride (GaN)
Magnetic properties
Optical properties
Sr/ba/cs/mg doping
Structural properties

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10.1016/j.physb.2023.415415

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Khan, M. J. I., Batool, H. S., Taj, I., Latif, A., Ahmad, J., Yousef, M., Gull, U., Akhtar, P., Liu, J., Kiran, H., Rasheed, A., Khalid, S., Tehreem, H., & Ullah, H. (2024). Exploring structural, electronic, magnetic, and optical response of GaN-X (X=Sr, ba, cs, mg) materials for optoelectronic applications. Physica B: Condensed Matter, 672, Article 415415. https://doi.org/10.1016/j.physb.2023.415415

@article{7dfb5ebe264541688eef4f4135a99e13,

title = "Exploring structural, electronic, magnetic, and optical response of GaN-X (X=Sr, ba, cs, mg) materials for optoelectronic applications",

abstract = "This research explores the structural, electronic, magnetic, and optical properties of GaN-X (X = Sr, Ba, Cs, Mg) materials. First principle calculations based on full potential linearized augmented plane wave (FP-LAPW) method is executed in Wien2k code. PBE-GGA approximation is used to approximate exchange-correlation functional. Sr 3d-states, Ba 5p-states, Cs 5p-states, and Mg 2p-states help in improving electronic properties. The magnetic character of the proposed materials is revealed with net magnetic moment values of, 2.9639 μB, 2.3316 μB, 3.4179 μB, and 3.1697 μB, respectively. Optical absorption shows blueshift for Ba@GaN and Mg@GaN while Sr@GaN and Cs@GaN spectra show redshift. Absorption and conductivity are enhanced in the UV region, along with decrease in reflectivity. Optical response of proposed materials illustrate to make use of these materials for production of high energy UV optoelectronics, photonics, memory, spintronics and photovoltaic devices.",

keywords = "Density of states (DOS), Gallium nitride (GaN), Magnetic properties, Optical properties, Sr/ba/cs/mg doping, Structural properties",

author = "Khan, \{M. Junaid Iqbal\} and Batool, \{Hafiza Saima\} and Imran Taj and Abid Latif and Javed Ahmad and M. Yousef and Urva Gull and Perveen Akhtar and Juan Liu and Hira Kiran and Asif Rasheed and Sana Khalid and Hadeeqa Tehreem and Hamid Ullah",

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year = "2024",

month = jan,

day = "1",

doi = "10.1016/j.physb.2023.415415",

language = "English",

volume = "672",

journal = "Physica B: Condensed Matter",

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Khan, MJI, Batool, HS, Taj, I, Latif, A, Ahmad, J, Yousef, M, Gull, U, Akhtar, P, Liu, J, Kiran, H, Rasheed, A, Khalid, S, Tehreem, H & Ullah, H 2024, 'Exploring structural, electronic, magnetic, and optical response of GaN-X (X=Sr, ba, cs, mg) materials for optoelectronic applications', Physica B: Condensed Matter, vol. 672, 415415. https://doi.org/10.1016/j.physb.2023.415415

TY - JOUR

T1 - Exploring structural, electronic, magnetic, and optical response of GaN-X (X=Sr, ba, cs, mg) materials for optoelectronic applications

AU - Khan, M. Junaid Iqbal

AU - Batool, Hafiza Saima

AU - Taj, Imran

AU - Latif, Abid

AU - Ahmad, Javed

AU - Yousef, M.

AU - Gull, Urva

AU - Akhtar, Perveen

AU - Liu, Juan

AU - Kiran, Hira

AU - Rasheed, Asif

AU - Khalid, Sana

AU - Tehreem, Hadeeqa

AU - Ullah, Hamid

PY - 2024/1/1

Y1 - 2024/1/1

N2 - This research explores the structural, electronic, magnetic, and optical properties of GaN-X (X = Sr, Ba, Cs, Mg) materials. First principle calculations based on full potential linearized augmented plane wave (FP-LAPW) method is executed in Wien2k code. PBE-GGA approximation is used to approximate exchange-correlation functional. Sr 3d-states, Ba 5p-states, Cs 5p-states, and Mg 2p-states help in improving electronic properties. The magnetic character of the proposed materials is revealed with net magnetic moment values of, 2.9639 μB, 2.3316 μB, 3.4179 μB, and 3.1697 μB, respectively. Optical absorption shows blueshift for Ba@GaN and Mg@GaN while Sr@GaN and Cs@GaN spectra show redshift. Absorption and conductivity are enhanced in the UV region, along with decrease in reflectivity. Optical response of proposed materials illustrate to make use of these materials for production of high energy UV optoelectronics, photonics, memory, spintronics and photovoltaic devices.

AB - This research explores the structural, electronic, magnetic, and optical properties of GaN-X (X = Sr, Ba, Cs, Mg) materials. First principle calculations based on full potential linearized augmented plane wave (FP-LAPW) method is executed in Wien2k code. PBE-GGA approximation is used to approximate exchange-correlation functional. Sr 3d-states, Ba 5p-states, Cs 5p-states, and Mg 2p-states help in improving electronic properties. The magnetic character of the proposed materials is revealed with net magnetic moment values of, 2.9639 μB, 2.3316 μB, 3.4179 μB, and 3.1697 μB, respectively. Optical absorption shows blueshift for Ba@GaN and Mg@GaN while Sr@GaN and Cs@GaN spectra show redshift. Absorption and conductivity are enhanced in the UV region, along with decrease in reflectivity. Optical response of proposed materials illustrate to make use of these materials for production of high energy UV optoelectronics, photonics, memory, spintronics and photovoltaic devices.

KW - Density of states (DOS)

KW - Gallium nitride (GaN)

KW - Magnetic properties

KW - Optical properties

KW - Sr/ba/cs/mg doping

KW - Structural properties

UR - https://www.scopus.com/pages/publications/85175059626

U2 - 10.1016/j.physb.2023.415415

DO - 10.1016/j.physb.2023.415415

M3 - Article

AN - SCOPUS:85175059626

SN - 0921-4526

VL - 672

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

M1 - 415415

ER -

Exploring structural, electronic, magnetic, and optical response of GaN-X (X=Sr, ba, cs, mg) materials for optoelectronic applications

Abstract

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Keywords

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