Improving Thermoelectric Performance of α-MgAgSb by Theoretical Band Engineering Design

2017 ◽  
Vol 7 (18) ◽  
pp. 1700076 ◽  
Author(s):  
Xiaojian Tan ◽  
Ling Wang ◽  
Hezhu Shao ◽  
Song Yue ◽  
Jingtao Xu ◽  
...  
Keyword(s):  
Engineering Design ◽  
Thermoelectric Performance ◽  
Band Engineering

Boosting the thermoelectric performance of Fe2VAl−type Heusler compounds by band engineering

2021 ◽  
Vol 103 (8) ◽  
Author(s):  
F. Garmroudi ◽  
A. Riss ◽  
M. Parzer ◽  
N. Reumann ◽  
H. Müller ◽  
...  
Keyword(s):  
Thermoelectric Performance ◽  
Heusler Compounds ◽  
Band Engineering

Rational band engineering and structural manipulations inducing high thermoelectric performance in n-type CoSb3 thin films

Nano Energy ◽  
2021 ◽  
Vol 81 ◽  
pp. 105683
Author(s):  
Zhuang-Hao Zheng ◽  
Xiao-Lei Shi ◽  
Dong-Wei Ao ◽  
Wei-Di Liu ◽  
Yue-Xing Chen ◽  
...  
Keyword(s):  
Thin Films ◽  
Thermoelectric Performance ◽  
Band Engineering

scholarly journals Band engineering, carrier density control, and enhanced thermoelectric performance in multi-doped SnTe

APL Materials ◽  
2019 ◽  
Vol 7 (9) ◽  
pp. 091107 ◽  
Author(s):  
A. Doi ◽  
S. Shimano ◽  
D. Inoue ◽  
T. Kikitsu ◽  
T. Hirai ◽  
...  
Keyword(s):  
Carrier Density ◽  
Thermoelectric Performance ◽  
Band Engineering ◽  
Density Control

Band engineering via biaxial strain for enhanced thermoelectric performance in stannite-type Cu2ZnSnSe4

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 24908-24914 ◽  
Author(s):  
Daifeng Zou ◽  
Guozheng Nie ◽  
Yu Li ◽  
Ying Xu ◽  
Jianguo Lin ◽  
...  
Keyword(s):  
Fermi Level ◽  
Thermoelectric Properties ◽  
Thermoelectric Performance ◽  
Biaxial Strain ◽  
Band Engineering ◽  
Valence Bands

The enhancement of the thermoelectric properties of stannite-type Cu2ZnSnSe4 under biaxial strain can be ascribed to band convergence of the valence bands near the Fermi level.

An energy band engineering design to enlarge the band gap of KTiOPO4 (KTP)-type sulfates via aliovalent substitution

2019 ◽  
Vol 7 (26) ◽  
pp. 8131-8138 ◽  
Author(s):  
Fei Yang ◽  
Lijuan Huang ◽  
Xiaoyu Zhao ◽  
Ling Huang ◽  
Daojiang Gao ◽  
...  
Keyword(s):  
Band Gap ◽  
Engineering Design ◽  
Energy Band ◽  
Band Gaps ◽  
Band Engineering ◽  
Aliovalent Substitution

The two fluoride sulfates RbSnFSO4 and RbSbF2SO4 derived from the famous commercial crystal KTiOPO4via aliovalent substitution exhibited remarkably enlarged band gaps.

scholarly journals Higher thermoelectric performance of Zintl phases (Eu0.5Yb0.5)1−xCaxMg2Bi2 by band engineering and strain fluctuation

2016 ◽  
Vol 113 (29) ◽  
pp. E4125-E4132 ◽  
Author(s):  
Jing Shuai ◽  
Huiyuan Geng ◽  
Yucheng Lan ◽  
Zhuan Zhu ◽  
Chao Wang ◽  
...  
Keyword(s):  
Density Functional ◽  
Phonon Scattering ◽  
Theoretical Calculations ◽  
Thermoelectric Performance ◽  
Partial Substitution ◽  
Zintl Phases ◽  
Band Engineering ◽  
Transmission Electron ◽  
P Type ◽  
Callaway Model

Complex Zintl phases, especially antimony (Sb)-based YbZn0.4Cd1.6Sb2 with figure-of-merit (ZT) of ∼1.2 at 700 K, are good candidates as thermoelectric materials because of their intrinsic “electron–crystal, phonon–glass” nature. Here, we report the rarely studied p-type bismuth (Bi)-based Zintl phases (Ca,Yb,Eu)Mg2Bi2 with a record thermoelectric performance. Phase-pure EuMg2Bi2 is successfully prepared with suppressed bipolar effect to reach ZT ∼ 1. Further partial substitution of Eu by Ca and Yb enhanced ZT to ∼1.3 for Eu0.2Yb0.2Ca0.6Mg2Bi2 at 873 K. Density-functional theory (DFT) simulation indicates the alloying has no effect on the valence band, but does affect the conduction band. Such band engineering results in good p-type thermoelectric properties with high carrier mobility. Using transmission electron microscopy, various types of strains are observed and are believed to be due to atomic mass and size fluctuations. Point defects, strain, dislocations, and nanostructures jointly contribute to phonon scattering, confirmed by the semiclassical theoretical calculations based on a modified Debye–Callaway model of lattice thermal conductivity. This work indicates Bi-based (Ca,Yb,Eu)Mg2Bi2 is better than the Sb-based Zintl phases.

scholarly journals Electron mean-free-path filtering in Dirac material for improved thermoelectric performance

2018 ◽  
Vol 115 (5) ◽  
pp. 879-884 ◽  
Author(s):  
Te-Huan Liu ◽  
Jiawei Zhou ◽  
Mingda Li ◽  
Zhiwei Ding ◽  
Qichen Song ◽  
...  
Keyword(s):  
Figure Of Merit ◽  
Mean Free Path ◽  
Thermoelectric Performance ◽  
Thermoelectric Figure ◽  
Band Engineering ◽  
Ab Initio Simulations ◽  
Electronic Dynamics ◽  
Band Dispersion ◽  
Filtering Effect ◽  
Electron Mean Free Path

Recent advancements in thermoelectric materials have largely benefited from various approaches, including band engineering and defect optimization, among which the nanostructuring technique presents a promising way to improve the thermoelectric figure of merit (zT) by means of reducing the characteristic length of the nanostructure, which relies on the belief that phonons’ mean free paths (MFPs) are typically much longer than electrons’. Pushing the nanostructure sizes down to the length scale dictated by electron MFPs, however, has hitherto been overlooked as it inevitably sacrifices electrical conduction. Here we report through ab initio simulations that Dirac material can overcome this limitation. The monotonically decreasing trend of the electron MFP allows filtering of long-MFP electrons that are detrimental to the Seebeck coefficient, leading to a dramatically enhanced power factor. Using SnTe as a material platform, we uncover this MFP filtering effect as arising from its unique nonparabolic Dirac band dispersion. Room-temperature zT can be enhanced by nearly a factor of 3 if one designs nanostructures with grain sizes of ∼10 nm. Our work broadens the scope of the nanostructuring approach for improving the thermoelectric performance, especially for materials with topologically nontrivial electronic dynamics.

Band Engineering SnTe via Trivalent Substitutions for Enhanced Thermoelectric Performance

2021 ◽  
Author(s):  
Xuemei Zhang ◽  
Zhongyi Wang ◽  
Bo Zou ◽  
Madison K. Brod ◽  
Jianbo Zhu ◽  
...  
Keyword(s):  
Thermoelectric Performance ◽  
Band Engineering
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