Experimental validation of high thermoelectric performance in RECuZnP2 predicted by high-throughput DFT calculations

2021 ◽  
Author(s):  
Jan-Hendrik Pöhls ◽  
Sevan Chanakian ◽  
Junsoo Park ◽  
Alex M. Ganose ◽  
Alexander Dunn ◽  
...  
Keyword(s):  
Electron Transport ◽  
Dft Calculations ◽  
High Throughput ◽  
Experimental Validation ◽  
Thermoelectric Performance ◽  
Optical Phonons ◽  
Thermal Measurements ◽  
Strong Anharmonicity ◽  
Thermal Conductivities

Predictions of high thermoelectric performance in RECuZnP2 were verified by elastic, electrical, and thermal measurements. Low thermal conductivities result from strong anharmonicity, with electron transport limited by polar optical phonons.

Effects of Nb doping on thermoelectric properties of Zn4Sb3 at high temperatures

2009 ◽  
Vol 24 (2) ◽  
pp. 430-435 ◽  
Author(s):  
D. Li ◽  
H.H. Hng ◽  
J. Ma ◽  
X.Y. Qin
Keyword(s):  
Thermal Conductivity ◽  
Electrical Resistivity ◽  
High Temperatures ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Thermoelectric Performance ◽  
Temperature Range ◽  
A Value ◽  
Nb Doping ◽  
Thermal Conductivities

The thermoelectric properties of Nb-doped Zn4Sb3 compounds, (Zn1–xNbx)4Sb3 (x = 0, 0.005, and 0.01), were investigated at temperatures ranging from 300 to 685 K. The results showed that by substituting Zn with Nb, the thermal conductivities of all the Nb-doped compounds were lower than that of the pristine β-Zn4Sb3. Among the compounds studied, the lightly substituted (Zn0.995Nb0.005)4Sb3 compound exhibited the best thermoelectric performance due to the improvement in both its electrical resistivity and thermal conductivity. Its figure of merit, ZT, was greater than the undoped Zn4Sb3 compound for the temperature range investigated. In particular, the ZT of (Zn0.995Nb0.005)4Sb3 reached a value of 1.1 at 680 K, which was 69% greater than that of the undoped Zn4Sb3 obtained in this study.

scholarly journals Metal phosphides as potential thermoelectric materials

2017 ◽  
Vol 5 (47) ◽  
pp. 12441-12456 ◽  
Author(s):  
Jan-Hendrik Pöhls ◽  
Alireza Faghaninia ◽  
Guido Petretto ◽  
Umut Aydemir ◽  
Francesco Ricci ◽  
...  
Keyword(s):  
Thermoelectric Materials ◽  
Thermoelectric Performance ◽  
Band Structures ◽  
Electronic Band ◽  
Metal Phosphides ◽  
Electronic Band Structures ◽  
Thermal Conductivities

Metal phosphides are predicted to have high thermoelectric performance due to enhanced electronic band structures and low thermal conductivities.

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

2015 ◽  
Vol 17 (8) ◽  
pp. 5942-5953 ◽  
Author(s):  
Anubhav Jain ◽  
Geoffroy Hautier ◽  
Shyue Ping Ong ◽  
Stephen Dacek ◽  
Gerbrand Ceder
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
High Voltage ◽  
Cathode Materials ◽  
Inverse Relationship ◽  
Computational Study ◽  
Li Ion Battery ◽  
Thermal Safety ◽  
Li Ion

High voltage and high thermal safety are desirable characteristics of cathode materials, but difficult to achieve simultaneously DFT calculations on >1400 Li ion battery cathode materials indicate a complex inverse relationship between voltage and thermal safety.

scholarly journals New insights into phenazine-based organic redox flow batteries by using high-throughput DFT modelling

2020 ◽  
Vol 4 (11) ◽  
pp. 5513-5521 ◽  
Author(s):  
Carlos de la Cruz ◽  
Antonio Molina ◽  
Nagaraj Patil ◽  
Edgar Ventosa ◽  
Rebeca Marcilla ◽  
...  
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
Aqueous Media ◽  
Redox Potentials ◽  
Structure Property ◽  
Redox Flow Batteries ◽  
Structure Property Relationships ◽  
Flow Batteries ◽  
Dft Modelling ◽  
Interesting Structure

DFT calculations reveal interesting structure–property relationships of the redox potentials of phenazines in non-aqueous media.

Predicting Crystal Morphology Using a Geometric Descriptor: A Comparative Study of Elemental Crystals with High-Throughput DFT Calculations

2020 ◽  
Vol 124 (29) ◽  
pp. 15920-15927
Author(s):  
Huan Ma ◽  
Yueyue Jiao ◽  
Wenping Guo ◽  
Xingchen Liu ◽  
Yongwang Li ◽  
...  
Keyword(s):  
Comparative Study ◽  
Dft Calculations ◽  
High Throughput ◽  
Crystal Morphology

Impact of Self-Heating Effect on the Electrical Characteristics of Nanoscale Devices

2011 ◽  
Vol 470 ◽  
pp. 14-19
Author(s):  
Yoshinari Kamakura ◽  
Tomofumi Zushi ◽  
Takanobu Watanabe ◽  
Nobuya Mori ◽  
Kenji Taniguchi
Keyword(s):  
Monte Carlo ◽  
Electron Transport ◽  
Heat Dissipation ◽  
Hot Spot ◽  
Local Heating ◽  
Ballistic Transport ◽  
Hot Electron ◽  
Optical Phonons ◽  
Monte Carlo Simulation Technique ◽  
Ballistic Electron

Hot phonon generation and its impact on the current conduction in a nanoscale Si-device are investigated using a Monte Carlo simulation technique. In the quasi-ballistic transport regime, electrons injected from the source lose their energies mainly by emitting optical phonons in the drain. Due to the slow group velocity of the optical phonons, the efficiency of the heat dissipation is so poor that a region with a nonequilibrium phonon distribution, i.e., a hot spot, is created. In this study, we have implemented the hot phonon effect in an ensemble Monte Carlo simulator for the electron transport, and carried out the steady state simulations. Although it is confirmed that the optical phonon temperature in the hot spot is larger than that of acoustic phonons by > 100 K, the electron current density is not significantly affected. The local heating would degrade the hot electron cooling efficiency and the parasitic resistance in the drain, but they have a minor impact on the quasi-ballistic electron transport from the source to the drain.

scholarly journals Potential for high thermoelectric performance in n-type Zintl compounds: a case study of Ba doped KAlSb4

2017 ◽  
Vol 5 (8) ◽  
pp. 4036-4046 ◽  
Author(s):  
Brenden R. Ortiz ◽  
Prashun Gorai ◽  
Lakshmi Krishna ◽  
Rachel Mow ◽  
Armando Lopez ◽  
...  
Keyword(s):  
High Throughput ◽  
Thermoelectric Performance ◽  
P Type

High-throughput computational assessment of Zintl compounds reveals that n-type materials potentially outnumber and outperform p-type counterparts; n-type KAlSb4 reinforces the calculated results.

scholarly journals A high throughput search for efficient thermoelectric half-Heusler compounds

2020 ◽  
Vol 8 (47) ◽  
pp. 25187-25197
Author(s):  
Parul R. Raghuvanshi ◽  
Suman Mondal ◽  
Amrita Bhattacharya
Keyword(s):  
High Throughput ◽  
Thermoelectric Performance ◽  
Heusler Compounds

Enhancing the thermoelectric performance of half Heusler through isovalent compositional tailoring.

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