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

doi:10.1088/1674-1056/ab99ad

Chinese Physics B, Volume. 29, Issue 9, (2020)

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 and Shahid M. Ramay5 |Show fewer author(s)

Author Affiliations

¹Department of Physics, University of Lahore, Lahore 54000, Pakistan

²Physics Department, KFUEIT, Rahim Yar Khan, Punjab, Pakistan

³Department of Physics, Faculty of Science, Taibah University, Medina, Saudi Arabia

⁴College of Engineering, Chemical Engineering Department, King Saud University Riyadh, Riyadh 1151, Saudi Arabia

⁵Department of Physics and Astronomy, College of Science, King Saud University Riyadh, Riyadh 1141, Saudi Arabia

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Figures & Tables(9)

Fig. 1. Energy versus volume using PBEsol-GGA, and the optimized cubic structure (inset) using the Xcrysden software^[29] for NaVO₃, KVO₃, and RbVO₃.

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Fig. 2. (a) The calculated specific heat capacity and (b) the number electron density of NaVO₃, KVO₃, and RbVO₃ plotted against temperature.

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Fig. 3. Electronic band structures of NaVO₃, KVO₃, and RbVO₃ using mBJ.

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Fig. 4. The total density of states (TDOS) along with partial density of states (PDOS) calculated for NaVO₃, KVO₃ and RbVO₃ by using the mBJ potential.

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Fig. 5. The electrical and thermal conductivities of NaVO₃, KVO₃ and RbVO₃ against [(a), (c)] chemical potential and [(b), (d)] temperature, respectively.

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Fig. 6. The Seebeck coefficients S of NaVO₃, KVO₃, and RbVO₃ against (a) chemical potential and (b) temperature.

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Fig. 7. The power factors σ S²/τ of NaVO₃, KVO₃, and RbVO₃ against (a) chemical potential and (b) temperature.

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Table 1. The calculated lattice constant a₀ (Å), bulk modulus B₀ (GPa), tolerance factor t, enthalpy of formation Δ H (eV), elastic constant (C₁₁ (GPa), C₁₂ (GPa), C₄₄ (GPa)), Shear modulus G (GPa), Young modulus Y (GPa), Pugh ratio B/G, and θ_D (K) of NaVO₃, KVO₃ and RbVO₃ in cubic phase by using the PBEsol-GGA approximation. TF(t_g): compatibility of an ion with perovskite crystal structure, with t_g being the Goldsmidth tolerance factor.

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Table 1. The calculated lattice constant a₀ (Å), bulk modulus B₀ (GPa), tolerance factor t, enthalpy of formation Δ H (eV), elastic constant (C₁₁ (GPa), C₁₂ (GPa), C₄₄ (GPa)), Shear modulus G (GPa), Young modulus Y (GPa), Pugh ratio B/G, and θ_D (K) of NaVO₃, KVO₃ and RbVO₃ in cubic phase by using the PBEsol-GGA approximation. TF(t_g): compatibility of an ion with perovskite crystal structure, with t_g being the Goldsmidth tolerance factor.

Parameters	NaVO₃	KVO₃	RbVO₃
a₀/Å	3.72	3.79	3.85
Other Calc.	3.68^a, 3.77^b	3.75^a, 3.85^b	3.91^b
B₀/GPa	201	193	187
TF(t_g)	0.98	1.01	1.02
Δ H/eV	−2.32	−2.14	−2.08
C₁₁/GPa	304	311	279
C₁₂/GPa	130	123	126
C₄₄/GPa	99	124	136
B/GPa	188	186	177
G/GPa	94	112	112
Y/GPa	243	279	278
B/G	1.98	1.66	1.57
θ_D/K	747	765	658

Table 2. The calculated indirect bandgap E_g (eV) and room-temperature values of electrical conductivity σ, thermal conductivity κ and Seebeck coefficient S and power factor σ S² of NaVO₃, KVO₃ and RbVO₃ perovskites.
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Table 2. The calculated indirect bandgap E_g (eV) and room-temperature values of electrical conductivity σ, thermal conductivity κ and Seebeck coefficient S and power factor σ S² of NaVO₃, KVO₃ and RbVO₃ perovskites.
Perovskites E_g/eV (σ / τ)/10¹⁸ (Ω⋅m⋅s)⁻¹ (k_e/τ)/10¹⁴ W/m⋅K S/(μV/K) PF/10¹⁰ W/m⋅K²⋅s
NaVO₃ 0.7 20.0 2.27 145 41.8
KVO₃ 0.6 13.8 1.87 169 39.1
RbVO₃ 0.55 14.5 1.88 161 37.7

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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]. Chinese Physics B, 2020, 29(9):

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Paper Information

Received: Jan. 10, 2020

Accepted: --

Published Online: Apr. 29, 2021

The Author Email: Noor N A (ahayat@ksu.edu.sa)

DOI:10.1088/1674-1056/ab99ad

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 2. The calculated indirect bandgap E_g (eV) and room-temperature values of electrical conductivity σ, thermal conductivity κ and Seebeck coefficient S and power factor σ S² of NaVO₃, KVO₃ and RbVO₃ perovskites.

Table 2. The calculated indirect bandgap E_g (eV) and room-temperature values of electrical conductivity σ, thermal conductivity κ and Seebeck coefficient S and power factor σ S² of NaVO₃, KVO₃ and RbVO₃ perovskites.

Table 2. The calculated indirect bandgap Eg (eV) and room-temperature values of electrical conductivity σ, thermal conductivity κ and Seebeck coefficient S and power factor σ S2 of NaVO3, KVO3 and RbVO3 perovskites.

Table 2. The calculated indirect bandgap Eg (eV) and room-temperature values of electrical conductivity σ, thermal conductivity κ and Seebeck coefficient S and power factor σ S2 of NaVO3, KVO3 and RbVO3 perovskites.

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Table 2. The calculated indirect bandgap E_g (eV) and room-temperature values of electrical conductivity σ, thermal conductivity κ and Seebeck coefficient S and power factor σ S² of NaVO₃, KVO₃ and RbVO₃ perovskites.

Table 2. The calculated indirect bandgap E_g (eV) and room-temperature values of electrical conductivity σ, thermal conductivity κ and Seebeck coefficient S and power factor σ S² of NaVO₃, KVO₃ and RbVO₃ perovskites.