Band Engineering and Thermoelectric Performance Optimization of p-Type GeTe-Based Alloys through Ti/Sb Co-Doping

2020 ◽  
Vol 124 (10) ◽  
pp. 5583-5590 ◽  
Author(s):  
Luo Yue ◽  
Wenlin Cui ◽  
Shuqi Zheng ◽  
Yue Wu ◽  
Lijun Wang ◽  
...  
Keyword(s):  
Performance Optimization ◽  
Thermoelectric Performance ◽  
Band Engineering ◽  
Co Doping ◽  
P Type

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.

Thermoelectric performance improvement of p-type Mg3Sb2-based materials by Zn and Ag co-doping

2021 ◽  
pp. 100564
Author(s):  
Lihong Huang ◽  
Tong Liu ◽  
Xiaobo Mo ◽  
Guocai Yuan ◽  
Runyu Wang ◽  
...  
Keyword(s):  
Performance Improvement ◽  
Thermoelectric Performance ◽  
Co Doping ◽  
P Type

Valence band engineering and thermoelectric performance optimization in SnTe by Mn-alloying via a zone-melting method

2015 ◽  
Vol 3 (39) ◽  
pp. 19974-19979 ◽  
Author(s):  
Jun He ◽  
Xiaojian Tan ◽  
Jingtao Xu ◽  
Guo-Qiang Liu ◽  
Hezhu Shao ◽  
...  
Keyword(s):  
Seebeck Coefficient ◽  
Band Gap ◽  
Performance Optimization ◽  
Heavy Hole ◽  
Zone Melting ◽  
Energy Separation ◽  
Melting Method ◽  
Band Engineering ◽  
Valence Bands ◽  
P Type

Mn alloying in SnTe increases the band gap and decreases the energy separation between the light and heavy hole valence bands, leading to a significant enhancement in the Seebeck coefficient. The maximum ZT of ~1.25 is found at 920 K for p-type SnMn0.07Te.

High Thermoelectric Performance of p-Type SnTe via a Synergistic Band Engineering and Nanostructuring Approach

2014 ◽  
Vol 136 (19) ◽  
pp. 7006-7017 ◽  
Author(s):  
Gangjian Tan ◽  
Li-Dong Zhao ◽  
Fengyuan Shi ◽  
Jeff W. Doak ◽  
Shih-Han Lo ◽  
...  
Keyword(s):  
Thermoelectric Performance ◽  
Band Engineering ◽  
P Type

scholarly journals Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi2Te3) System Compounds

Materials ◽  
2021 ◽  
Vol 14 (15) ◽  
pp. 4086
Author(s):  
Weiliang Ma ◽  
Marie-Christine Record ◽  
Jing Tian ◽  
Pascal Boulet
Keyword(s):  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Compressive Strain ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Band Engineering ◽  
Seebeck Coefficients ◽  
The Density Functional Theory ◽  
P Type ◽  
Narrow Band Gap Semiconductors

Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi2Te3) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5. All the fully relaxed Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5 compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for p-type Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi2Te3 and PbBi2Te4. This study shows that the TE performance of the n(PbTe)-m(Bi2Te3) compounds is modified under strains.

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

Fabrication of high hole-carrier density p-type ZnO thin films by N–Al co-doping

2007 ◽  
Vol 253 (8) ◽  
pp. 3825-3827 ◽  
Author(s):  
Zhang Xiaodan ◽  
Fan Hongbing ◽  
Zhao Ying ◽  
Sun Jian ◽  
Wei Changchun ◽  
...  
Keyword(s):  
Thin Films ◽  
Carrier Density ◽  
Zno Thin Films ◽  
Co Doping ◽  
P Type
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