Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles

Searching for thermoelectric materials with high energy conversion efficiency is important to solve the energy and environment issues of our society. In this work, we studied the thermoelectric-related transport properties...

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A first-principles study of the thermoelectric properties of rhombohedral GeSe

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05153h ◽

2020 ◽

Vol 22 (4) ◽

pp. 1911-1922

Author(s):

Kunpeng Yuan ◽

Zhehao Sun ◽

Xiaoliang Zhang ◽

Xiaojing Gong ◽

Dawei Tang

Keyword(s):

Transport Properties ◽

Thermoelectric Properties ◽

Thermoelectric Materials ◽

First Principles ◽

High Performance ◽

First Principles Calculations ◽

Thermoelectric Transport ◽

First Principles Study ◽

Thermoelectric Transport Properties ◽

P Type

This work offers insights into the thermoelectric transport properties in rhombohedral GeSe by first-principles calculations and demonstrates that both p-type and n-type GeSe are potential high-performance thermoelectric materials.

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Band engineering and rational design of high-performance thermoelectric materials by first-principles

Journal of Materiomics ◽

10.1016/j.jmat.2016.05.004 ◽

2016 ◽

Vol 2 (2) ◽

pp. 114-130 ◽

Cited By ~ 17

Author(s):

Lili Xi ◽

Jiong Yang ◽

Lihua Wu ◽

Jihui Yang ◽

Wenqing Zhang

Keyword(s):

Thermoelectric Materials ◽

First Principles ◽

High Performance ◽

Rational Design ◽

Band Engineering

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Theoretical Considerations for Finding New Thermoelectric Materials

MRS Proceedings ◽

10.1557/proc-691-g1.2 ◽

2001 ◽

Vol 691 ◽

Cited By ~ 2

Author(s):

David J. Singh

Keyword(s):

Transport Properties ◽

Thermoelectric Materials ◽

First Principles ◽

Thermoelectric Performance ◽

First Principles Calculations ◽

Theoretical Considerations

ABSTRACTThis paper reviews the connections between the transport properties underlying the thermoelectric performance of a material and microscopic quantities, particularly as they may be obtained from first principles calculations. These are illustrated using examples from work on skutterudites. The results are used to suggest yet to be explored avenues for achieving higher thermoelectric performance within this class of materials.

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WSe2 Nanoribbons: New High-Performance Thermoelectric Materials

Volume 1: Micro/Nanofluidics and Lab-on-a-Chip; Nanofluids; Micro/Nanoscale Interfacial Transport Phenomena; Micro/Nanoscale Boiling and Condensation Heat Transfer; Micro/Nanoscale Thermal Radiation; Micro/Nanoscale Energy Devices and Systems ◽

10.1115/mnhmt2016-6329 ◽

2016 ◽

Author(s):

Kai-Xuan Chen ◽

Dong-Chuan Mo ◽

Shu-Shen Lyu

Keyword(s):

Edge Effect ◽

Thermoelectric Materials ◽

First Principles ◽

High Performance ◽

Figure Of Merit ◽

Ballistic Transport ◽

Dangling Bonds ◽

Thermoelectric Figure ◽

Enhancement Mechanism ◽

Theoretical Evidence

In this work, we first systematically investigate the ballistic transport properties of armchair WSe2 nanoribbons by using first-principles method. An enhancement in thermoelectric figure of merit (ZT) is discovered from monolayer to nanoribbons. To explore the origin of the enhancement mechanism, H-passication is introduced into the systems to make a comparison. The introduction of H-passivation stabilizes the dangling bonds at the ribbon edge and reduces the enhancement. It comfirms our suspect that the enhancement may be contributed from the disorder edge effect owing to the existence of dangling bonds. Our work provides instructional theoretical evidence for the application of armchair WSe2 nanoribbons as promising thermoelectric materials. The enhancement mechanism of disorder edge effect can also highlight the exploration of achieving outstanding thermoelectric materials.

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First-Principles Study of Enhanced Out-of-Plane Transport Properties and Stability in Dion–Jacobson Two-Dimensional Perovskite Semiconductors for High-Performance Solar Cell Applications

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.9b01360 ◽

2019 ◽

Vol 10 (13) ◽

pp. 3670-3675 ◽

Cited By ~ 9

Author(s):

Zhuo Xu ◽

Ming Chen ◽

Shengzhong Frank Liu

Keyword(s):

Solar Cell ◽

Transport Properties ◽

First Principles ◽

High Performance ◽

Two Dimensional ◽

First Principles Study ◽

Out Of Plane

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High performance thermoelectric materials based on metal organic coordination polymers through first-principles band engineering

Journal of Computational Chemistry ◽

10.1002/jcc.25639 ◽

2018 ◽

Vol 39 (31) ◽

pp. 2582-2588 ◽

Cited By ~ 3

Author(s):

Jahanzeb Khan ◽

Yunpeng Liu ◽

Tianqi Zhao ◽

Hua Geng ◽

Wei Xu ◽

...

Keyword(s):

Coordination Polymers ◽

Thermoelectric Materials ◽

First Principles ◽

High Performance ◽

Band Engineering ◽

Metal Organic

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Tunnable rectifying performance of in-plane metal–semiconductor junctions based on passivated zigzag phosphorene nanoribbons

RSC Advances ◽

10.1039/c8ra05691a ◽

2018 ◽

Vol 8 (55) ◽

pp. 31255-31260 ◽

Cited By ~ 1

Author(s):

ShaoLong Su ◽

Jian Gong ◽

Zhi-Qiang Fan

Keyword(s):

Density Functional Theory ◽

Transport Properties ◽

Systematic Study ◽

First Principles ◽

Density Functional ◽

Band Structures ◽

Functional Theory

Using first principles density functional theory, we perform a systematic study of the band structures of passivated zigzag phosphorene nanoribbons (ZPNRs) and the transport properties of in-plane metal–semiconductor junctions.

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