A theoretical investigation of the Ba2CePtO6 double perovskite for optoelectronic and thermoelectric applications

被引：43

作者：

Boutramine, Abderrazak ^{[1
]}

Al-Qaisi, Samah ^{[2
]}

Ali, Malak Azmat ^{[3
]}

Alrebdi, Tahani A. ^{[4
]}

Alqorashi, Afaf Khadr ^{[5
]}

Verma, Ajay Singh ^{[6
]}

Abbas, Zeesham ^{[7
]}

Yousef, El Sayed ^{[8
,9
]}

Sharma, Ramesh ^{[10
]}

Mushtaq, Muhammad ^{[11
]}

机构：

[1] Ibn Zohr Univ, Agadir 80000, Morocco

[2] Palestinian Minist Educ & Higher Educ, Nablus, Palestine

[3] Govt Post Grad Jahanzeb Coll Saidu Sharif, Dept Phys, Khyber Pakhtunkhwa 19130, Pakistan

[4] Princess Nourah Bint, Coll Sci, Dept Phys, Riyadh, Saudi Arabia

[5] Taif Univ, Fac Sci, Dept Phys, POB 11099, Taif 2194, Saudi Arabia

[6] Uttaranchal Univ, Sch Appl & Life Sci, Div Res & Innovat, Dehra Dun 248007, Uttaranchal, India

[7] Sejong Univ, Dept Nanotechnol & Adv Mat Engn, Seoul, South Korea

[8] King Khalid Univ, Res Ctr Adv Mat Sci RCAMS, POB 9004, Abha 61413, Saudi Arabia

[9] King Khalid Univ, Fac Sci, Dept Phys, POB 9004, Abha, Saudi Arabia

[10] Feroze Gandhi Inst Engn & Technol, Dept Appl Sci, Raebareli 229001, Uttarpradesh, India

[11] Univ Poonch, Dept Phys, Rawalakot 12350, Pakistan

来源：

OPTICAL AND QUANTUM ELECTRONICS | 2024年 / 56卷 / 03期

关键词：

Double perovskites oxides; Elastic constants; Structural properties; Thermoelectric properties; Optoelectronic properties; DIELECTRIC-PROPERTIES; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; CURIE-TEMPERATURE; 1ST-PRINCIPLES; ND; LA; GROWTH; PR; SR;

D O I：

10.1007/s11082-023-06113-9

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

In this work, theoretical investigations were performed for the structural, elastic, optoelectronic, thermodynamic, and thermoelectric characteristics of barium ceroplatinate Ba2CePtO6 double perovskite oxide. The direct band gaps 1.518 eV and 1.385 are calculated with TB-mBJ potential, and PBE-GGA approximation. The findings of elastic constants C-11, C-12 and C-44, ensure the mechanical stability, ductile nature, anisotropic, Debye temperature, and ionic bonding. In visible and ultraviolet spectrums, Ba2CePtO6 exhibits a high absorption coefficient (> 10(5) cm(-1)), low optical reflectivity, low electron energy loss and excellent refractive index. Finally, the thermoelectric properties are computed using BoltzTraP code. At room temperature the figure of merit has been reported as 0.84 and 0.998. Therefore, the reported results are likely to serve as an inspiration for the forthcoming experimental and theoretical investigations.

引用

页数：26

共 74 条

[1] Revisiting the Kitaev material candidacy of Ir4+ double perovskite iridates [J].

Aczel, A. A. ;

Clancy, J. P. ;

Chen, Q. ;

Zhou, H. D. ;

Reig-i-Plessis, D. ;

MacDougall, G. J. ;

Ruff, J. P. C. ;

Upton, M. H. ;

Islam, Z. ;

Williams, T. J. ;

Calder, S. ;

Yan, J-Q .

PHYSICAL REVIEW B, 2019, 99 (13)

[2] A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies [J].

Al-Qaisi, Samah ;

Rached, Habib ;

Ali, Malak Azmat ;

Abbas, Zeesham ;

Alrebdi, Tahani A. ;

Hussein, Khaild I. ;

Khuili, Mohamed ;

Rahman, Nasir ;

Verma, Ajay Singh ;

Ezzeldien, Mohammed ;

Morsi, Manal .

OPTICAL AND QUANTUM ELECTRONICS, 2023, 55 (11)

[3] First-principles calculations to investigate electronic, structural, optical, and thermoelectric properties of semiconducting double perovskite Ba2YBiO6 [J].

Al-Qaisi, Samah ;

Mushtaq, Muhammad ;

Alzahrani, Jamila S. ;

Alkhaldi, Huda ;

Alrowaili, Z. A. ;

Rached, Habib ;

Ul Haq, Bakhtiar ;

Mahmood, Q. ;

Al-Buriahi, M. S. ;

Morsi, Manal .

MICRO AND NANOSTRUCTURES, 2022, 170

[4] First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies [J].

Al-Qaisi, Samah ;

Ali, Malak Azmat ;

Alrebdi, Tahani A. ;

Vu, Tuan V. ;

Morsi, Manal ;

Ul Haq, Bakhtiar ;

Ahmed, R. ;

Mahmood, Q. ;

Tahir, Sohail Afzal .

MATERIALS CHEMISTRY AND PHYSICS, 2022, 275

[5] Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations [J].

Al-Qaisi, Samah ;

Rai, D. P. ;

Alshahrani, Thamraa ;

Ahmed, R. ;

Ul Haq, Bakhtiar ;

Tahir, Sohail Afzal ;

Khuili, M. ;

Mahmood, Q. .

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2021, 128

[6]

Allen P. B., 1996, Quantum theory of real materials, P219

[7] BA2PRPTO6 - A NOVEL DOUBLE PEROVSKITE [J].

AMADOR, U ;

HETHERINGTON, CJD ;

MORAN, E ;

ALARIOFRANCO, MA .

JOURNAL OF SOLID STATE CHEMISTRY, 1992, 96 (01) :132-140

[8] B-CATION ARRANGEMENTS IN DOUBLE PEROVSKITES [J].

ANDERSON, MT ;

GREENWOOD, KB ;

TAYLOR, GA ;

POEPPELMEIER, KR .

PROGRESS IN SOLID STATE CHEMISTRY, 1993, 22 (03) :197-233

[9] Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications [J].

Bairwa, Jitendra Kumar ;

Rani, Monika ;

Kamlesh, Peeyush Kumar ;

Singh, Rashmi ;

Rani, Upasana ;

Al-Qaisi, Samah ;

Kumar, Tanuj ;

Kumari, Sarita ;

Verma, Ajay Singh .

JOURNAL OF MOLECULAR MODELING, 2023, 29 (12)

[10] First principles studies on optoelectronics and transport properties of KSrY (Y = Sb, Bi) for renewable energy application [J].

Behera, Debidatta ;

Al-Qaisi, Samah ;

Manzoor, Mumtaz ;

Sharma, Ramesh ;

Srivastava, Vipul ;

Al-Anazy, Murefah mana ;

El Shiekh, E. ;

Mukherjee, Sanat Kumar .

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2023, 297

← 1 2 3 4 5 6 7 8 →