First-Principles Computational Exploration of Thermoelectric Properties of Bulk-GaN and Monolayer-GaN

Rahman, Altaf Ur; Jamil, Asif; Khan, Sajid; Ibrar, Muhammad; Ullah, Imran; Ahmad, Rashid; Dahshan, A.

doi:10.1007/s11664-022-09585-9

Cited by 9 publications

(5 citation statements)

References 59 publications

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“…Similar results are reported for F-, O-, and OH functionalized Sc 2 CT 2 compounds at room temperature, with Seebeck coefficients of values 1036 μVK −1 , 1022 μVK −1 , and 372 μVK −1 , respectively [49]. The detail of thermoelectric calculation is given in our previous paper [33].…”

Section: Thermoelectric Propertiessupporting

confidence: 80%

“…Note that this approximation has been successfully used in the past to predict the thermoelectric properties of the different materials [30][31][32]. The detail of thermoelectric calculation can be found in our previous article [33]. The lattice thermal conductivity κ l is important but we ignore it because κ e is the dominant term in the total thermal conductivity (κ tot = κ e + κ l [33].…”

Section: Computational Methodologymentioning

confidence: 99%

“…The detail of thermoelectric calculation can be found in our previous article [33]. The lattice thermal conductivity κ l is important but we ignore it because κ e is the dominant term in the total thermal conductivity (κ tot = κ e + κ l [33].…”

Section: Computational Methodologymentioning

confidence: 99%

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A first-principles study of electronic, optical and thermoelectric properties of TlXF₃ (X: Zn, Sr) perovskite crystal structure

et al. 2023

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This study communicates the structural, electronic, optical, and thermoelectric properties of a perovskite TlXF3 (X: Zn, Sr) crystal structure using first-principles calculations. Both compounds were found structurally as well as thermodynamically stable in cubic phase. The bandgaps of both compounds belong to insulating region. The TlSrF3 exhibits direct bandgap of 4.37 eV at X symmetry point while TlZnF3 possess indirect bandgap of 3.95 eV (M-X). Using HSE functional, the calculated electronic bandgaps of TlSrF3 and TlZnF3 are 5.74 eV(X-X) and 5.36 eV (M-X), respectively. The analysis of electronic states in band structur shows that for TlSrF3, the top of valence band is composed of the F-p states whereas the states in lower potion of conduction band are impacted by the significant contribution of Tl-p orbital states. In case of TlZnF3, the states near the valence band maxima and conduction band minima are coming mainly form Tl atom. The dependence of thermoelectric properties such as electrical conductivity, Seebeck coefficient, Power factor, electronic thermal conductivity (κ) and Figure-of-merit (ZT) as a function of carrier concertation and temperature are investigated. The optical properties were also studied to understand the response of TlXF3 to incident photons of energies upto 14 eV. We conclude that the TlXF3 are promising candidates for electronic, thermoelectric and optoelectronic devices.

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Section: Thermoelectric Propertiessupporting

confidence: 80%

Section: Computational Methodologymentioning

confidence: 99%

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A first-principles study of electronic, optical and thermoelectric properties of TlXF₃ (X: Zn, Sr) perovskite crystal structure

et al. 2023

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“… 48 , 49 Khazaei et al, 42 calculated a very high Seebeck ( S ) value for the Ti 2 CO 2 and Sc 2 C(OH) 2 compounds. In our previous work, 50 , 51 we presented a computational method for thermoelectric calculations.…”

Section: Resultsmentioning

confidence: 99%

“…Several records for the highest ZT have been broken in recent years due to novel materials, new processing methods, and new mechanisms. , Khazaei et al, calculated a very high Seebeck ( S ) value for the Ti 2 CO 2 and Sc 2 C(OH) 2 compounds. In our previous work, , we presented a computational method for thermoelectric calculations.…”

Section: Resultsmentioning

confidence: 99%

Thermoelectric Properties of CrS_2–xTe_x (x: 0, 1, 2) Dichalcogenides Monolayers: First-Principles Study

Tufail,

Farooq,

Rahman

et al. 2024

ACS Omega

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In this study, we conducted first-principles calculations interfaced with Boltzmann transport theory to examine the carrier-dependent thermoelectric properties of CrS2–x Te x (x: 0, 1, 2) dichalcogenides monolayers. We conducted a systematic analysis of the structural, phonon band structures, elastic properties, electronic structures, and thermoelectric properties, of electron (e) and hole (h) doped CrS2–x Te x (x: 0, 1, 2) dichalcogenides monolayers. The studied 2D TMDCs exhibit structural stability, as indicated by the negative formation energy. Additionally, the phonon band structures indicate no negative frequencies along any wave vector, confirming the dynamic stability of the CrS2–x Te x monolayers. CrS2 and CrTe2 monolayers are semiconductors with direct bandgaps of 1.01 and 0.67 eV, respectively. A Janus CrSTe monolayer has a smaller bandgap of 0.21 eV. Temperatures range between 300 and 500 K, and concentrations of e(h) doped in the range of 1.0 × 1018–1.0 × 1020 cm–3 are used to compute the thermoelectric transport coefficients. The low lattice thermal conductivity is predicted for the studied compounds, among which Janus CrSTe and CrTe2 have the minimum value of κlat ≈ 1 W/mK @ 700 K. The figure-of-merit ZT projected value at the optimal e(h) doping concentration for the CrS2 monolayer is as high as 0.07 (0.09) at 500 K. Our findings demonstrate how to design improved thermoelectric materials suitable for various thermoelectric devices.

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Electronic and Thermoelectric Properties of Yb$$^{2+}$$-Doped Cubic Perovskite CsCaCl$$_3$$: A First-Principles Study

Rahman,

Khan,

Jabeen

et al. 2023

J. Electron. Mater.

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First-Principles Computational Exploration of Thermoelectric Properties of Bulk-GaN and Monolayer-GaN

Cited by 9 publications

References 59 publications

A first-principles study of electronic, optical and thermoelectric properties of TlXF₃ (X: Zn, Sr) perovskite crystal structure

A first-principles study of electronic, optical and thermoelectric properties of TlXF₃ (X: Zn, Sr) perovskite crystal structure

Thermoelectric Properties of CrS_2–xTe_x (x: 0, 1, 2) Dichalcogenides Monolayers: First-Principles Study

Electronic and Thermoelectric Properties of Yb$$^{2+}$$-Doped Cubic Perovskite CsCaCl$$_3$$: A First-Principles Study

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First-Principles Computational Exploration of Thermoelectric Properties of Bulk-GaN and Monolayer-GaN

Cited by 9 publications

References 59 publications

A first-principles study of electronic, optical and thermoelectric properties of TlXF3 (X: Zn, Sr) perovskite crystal structure

A first-principles study of electronic, optical and thermoelectric properties of TlXF3 (X: Zn, Sr) perovskite crystal structure

Thermoelectric Properties of CrS2–xTex (x: 0, 1, 2) Dichalcogenides Monolayers: First-Principles Study

Electronic and Thermoelectric Properties of Yb$$^{2+}$$-Doped Cubic Perovskite CsCaCl$$_3$$: A First-Principles Study

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Product

Resources

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A first-principles study of electronic, optical and thermoelectric properties of TlXF₃ (X: Zn, Sr) perovskite crystal structure

A first-principles study of electronic, optical and thermoelectric properties of TlXF₃ (X: Zn, Sr) perovskite crystal structure

Thermoelectric Properties of CrS_2–xTe_x (x: 0, 1, 2) Dichalcogenides Monolayers: First-Principles Study