Tailoring the physical, optoelectronic and transport properties of novel lead-free Sodium perovskites Na2TeX6 (X = Cl, Br, I) using DFT computation for photovoltaic and thermal devices

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Tailoring the physical, optoelectronic and transport properties of novel lead-free Sodium perovskites Na2TeX6 (X = Cl, Br, I) using DFT computation for photovoltaic and thermal devices. / Manzoor, Mumtaz; Hussain, Mukhtiar; Aslam, Muhammad et al.
In: Chinese Journal of Physics, Vol. 89, 2024, p. 1333-1346.

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

BibTeX

@article{e26de57f8fb643d380adbde4825bfd61,

title = "Tailoring the physical, optoelectronic and transport properties of novel lead-free Sodium perovskites Na2TeX6 (X = Cl, Br, I) using DFT computation for photovoltaic and thermal devices",

abstract = "In this work, we analyzed the system, elastic, electronics, optical, as well as thermoelectric properties of perovskites Na2TeX6 (X = Cl, Br, I) systems using a potential linearization augmented plane Wave method with the help of WIEN2k. code. The tolerance factor, fermi energy, and mechanical characteristics define the stability of perovskites Na2TeX6 (X = Cl, Br, I) systems. The electronic properties were calculated using the generalized gradient plus the modified Becke-Johnson method. The computed values of the compounds Na2TeX6 (X = Cl, Br, I) are 3.15 eV, 2.54 eV, and 1.85 eV, indicating that the analyzed materials have electronic material. We determined the optical characteristics based on the facts and hypotheses of the dielectric function, refractive index, reflection, and absorption coefficients, taking into consideration the usage in photovoltaic and optoelectronic devices. Investigation of their transport characteristics reveals that both materials have been thermodynamically stable. The compounds were predicted in the temperature range of 200-1200 K for electrical properties such as electrical conductance, Seebeck coefficient, thermal conductivity, and power factor. At low temperatures, the compounds had a good Seebeck coefficient, which shows that the hole is the main part of the system and the solid's nature is p-type. The perovskites to Na2TeX6 (X = Cl, Br, I) compound's high zT values suggested that they may be employed in thermoelectric devices. {\textcopyright} 2024 The Physical Society of the Republic of China (Taiwan).",

author = "Mumtaz Manzoor and Mukhtiar Hussain and Muhammad Aslam and Buntov Evgeny and Ramesh Sharma and Alshomrany, {Ali S.} and N. Sfina",

note = "Текст о финансировании The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University (Abha, Saudi Arabia) for funding this work through Research Groups Program under grant number (RGP.2/60/44).Mumtaz Manzoor is supported by APVV-21-0272, VEGA-2/0070/21 project. M. Aslam, and B.E. Alexandrovich supported the Ministry of Science and Higher Education of Russian Federation for support (Ural Federal University Program of Development within the Priority-2030 Program, Project: 4.38; Project number. FEUZ 2023-0014 ).",

year = "2024",

doi = "10.1016/j.cjph.2024.02.027",

language = "English",

volume = "89",

pages = "1333--1346",

journal = "Chinese Journal of Physics",

issn = "0577-9073",

publisher = "Zhongguo Jixie Gongcheng Xuehui Zhuzao",

}

RIS

TY - JOUR

T1 - Tailoring the physical, optoelectronic and transport properties of novel lead-free Sodium perovskites Na2TeX6 (X = Cl, Br, I) using DFT computation for photovoltaic and thermal devices

AU - Manzoor, Mumtaz

AU - Hussain, Mukhtiar

AU - Aslam, Muhammad

AU - Evgeny, Buntov

AU - Sharma, Ramesh

AU - Alshomrany, Ali S.

AU - Sfina, N.

N1 - Текст о финансировании The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University (Abha, Saudi Arabia) for funding this work through Research Groups Program under grant number (RGP.2/60/44).Mumtaz Manzoor is supported by APVV-21-0272, VEGA-2/0070/21 project. M. Aslam, and B.E. Alexandrovich supported the Ministry of Science and Higher Education of Russian Federation for support (Ural Federal University Program of Development within the Priority-2030 Program, Project: 4.38; Project number. FEUZ 2023-0014 ).

PY - 2024

Y1 - 2024

N2 - In this work, we analyzed the system, elastic, electronics, optical, as well as thermoelectric properties of perovskites Na2TeX6 (X = Cl, Br, I) systems using a potential linearization augmented plane Wave method with the help of WIEN2k. code. The tolerance factor, fermi energy, and mechanical characteristics define the stability of perovskites Na2TeX6 (X = Cl, Br, I) systems. The electronic properties were calculated using the generalized gradient plus the modified Becke-Johnson method. The computed values of the compounds Na2TeX6 (X = Cl, Br, I) are 3.15 eV, 2.54 eV, and 1.85 eV, indicating that the analyzed materials have electronic material. We determined the optical characteristics based on the facts and hypotheses of the dielectric function, refractive index, reflection, and absorption coefficients, taking into consideration the usage in photovoltaic and optoelectronic devices. Investigation of their transport characteristics reveals that both materials have been thermodynamically stable. The compounds were predicted in the temperature range of 200-1200 K for electrical properties such as electrical conductance, Seebeck coefficient, thermal conductivity, and power factor. At low temperatures, the compounds had a good Seebeck coefficient, which shows that the hole is the main part of the system and the solid's nature is p-type. The perovskites to Na2TeX6 (X = Cl, Br, I) compound's high zT values suggested that they may be employed in thermoelectric devices. © 2024 The Physical Society of the Republic of China (Taiwan).

AB - In this work, we analyzed the system, elastic, electronics, optical, as well as thermoelectric properties of perovskites Na2TeX6 (X = Cl, Br, I) systems using a potential linearization augmented plane Wave method with the help of WIEN2k. code. The tolerance factor, fermi energy, and mechanical characteristics define the stability of perovskites Na2TeX6 (X = Cl, Br, I) systems. The electronic properties were calculated using the generalized gradient plus the modified Becke-Johnson method. The computed values of the compounds Na2TeX6 (X = Cl, Br, I) are 3.15 eV, 2.54 eV, and 1.85 eV, indicating that the analyzed materials have electronic material. We determined the optical characteristics based on the facts and hypotheses of the dielectric function, refractive index, reflection, and absorption coefficients, taking into consideration the usage in photovoltaic and optoelectronic devices. Investigation of their transport characteristics reveals that both materials have been thermodynamically stable. The compounds were predicted in the temperature range of 200-1200 K for electrical properties such as electrical conductance, Seebeck coefficient, thermal conductivity, and power factor. At low temperatures, the compounds had a good Seebeck coefficient, which shows that the hole is the main part of the system and the solid's nature is p-type. The perovskites to Na2TeX6 (X = Cl, Br, I) compound's high zT values suggested that they may be employed in thermoelectric devices. © 2024 The Physical Society of the Republic of China (Taiwan).

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85190962196

U2 - 10.1016/j.cjph.2024.02.027

DO - 10.1016/j.cjph.2024.02.027

M3 - Article

VL - 89

SP - 1333

EP - 1346

JO - Chinese Journal of Physics

JF - Chinese Journal of Physics

SN - 0577-9073

ER -

ID: 56631578