Vanadium based XVO3 (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations

doi:10.1088/1674-1056/ab99ad

中国物理B ›› 2020, Vol. 29 ›› Issue (9): 97101-097101.doi: 10.1088/1674-1056/ab99ad

Vanadium based XVO₃ (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations

N A Noor, Nosheen Mushahid, Aslam Khan, Nessrin A. Kattan, Asif Mahmood, Shahid M. Ramay

1 Department of Physics, University of Lahore, Lahore 54000, Pakistan;
2 Physics Department, KFUEIT, Rahim Yar Khan, Punjab, Pakistan;
3 Department of Physics, Faculty of Science, Taibah University, Medina, Saudi Arabia;
4 College of Engineering, Chemical Engineering Department, King Saud University Riyadh, Riyadh 11451, Saudi Arabia;
5 Department of Physics and Astronomy, College of Science, King Saud University Riyadh, Riyadh 11451, Saudi Arabia

收稿日期:2020-01-10 修回日期:2020-05-27 接受日期:2020-06-05 出版日期:2020-09-05 发布日期:2020-09-05
通讯作者: N A Noor, Asif Mahmood E-mail:naveedcssp@gmail.com;ahayat@ksu.edu.sa

Vanadium based XVO₃ (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations

N A Noor¹, Nosheen Mushahid¹, Aslam Khan², Nessrin A. Kattan³, Asif Mahmood⁴, Shahid M. Ramay⁵

1 Department of Physics, University of Lahore, Lahore 54000, Pakistan;
2 Physics Department, KFUEIT, Rahim Yar Khan, Punjab, Pakistan;
3 Department of Physics, Faculty of Science, Taibah University, Medina, Saudi Arabia;
4 College of Engineering, Chemical Engineering Department, King Saud University Riyadh, Riyadh 11451, Saudi Arabia;
5 Department of Physics and Astronomy, College of Science, King Saud University Riyadh, Riyadh 11451, Saudi Arabia

Received:2020-01-10 Revised:2020-05-27 Accepted:2020-06-05 Online:2020-09-05 Published:2020-09-05
Contact: N A Noor, Asif Mahmood E-mail:naveedcssp@gmail.com;ahayat@ksu.edu.sa

摘要/Abstract

摘要： We investigate structural, mechanical, thermodynamic, and thermoelectric properties of vanadium-based XVO₃ (X=Na, K, Rb) materials using density functional theory (DFT) based calculations. The structural and thermodynamic stabilities are probed by the tolerance factor (0.98, 1.01, and 1.02) with the negative value of enthalpy of formation. Mechanical properties are analyzed in the form of Born stability criteria, ductile/brittle nature (Poisson and Pugh's ratios) and anisotropy factor. To explore the electronic transport properties, we study the electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in terms of chemical potential and temperature. High values of Seebeck coefficient at room temperature may find the potential of the studied perovskites in thermo-electrics devices.

关键词: density functional theory, Born stability criteria, Seebeck coefficient, power factor

Abstract: We investigate structural, mechanical, thermodynamic, and thermoelectric properties of vanadium-based XVO₃ (X=Na, K, Rb) materials using density functional theory (DFT) based calculations. The structural and thermodynamic stabilities are probed by the tolerance factor (0.98, 1.01, and 1.02) with the negative value of enthalpy of formation. Mechanical properties are analyzed in the form of Born stability criteria, ductile/brittle nature (Poisson and Pugh's ratios) and anisotropy factor. To explore the electronic transport properties, we study the electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in terms of chemical potential and temperature. High values of Seebeck coefficient at room temperature may find the potential of the studied perovskites in thermo-electrics devices.

Key words: density functional theory, Born stability criteria, Seebeck coefficient, power factor

中图分类号: (Methods of electronic structure calculations)

71.15.-m

72.20.Pa (Thermoelectric and thermomagnetic effects) 61.43.Bn (Structural modeling: serial-addition models, computer simulation) 31.15.A- (Ab initio calculations)

N A Noor, Nosheen Mushahid, Aslam Khan, Nessrin A. Kattan, Asif Mahmood, Shahid M. Ramay. Vanadium based XVO₃ (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations[J]. 中国物理B, 2020, 29(9): 97101-097101.

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Vanadium based XVO₃ (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations

Vanadium based XVO₃ (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations

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