Role of long-range interaction on the electrical transport and electron-phonon scattering in thermoelectric Mg2Si

被引：7

作者：

Xia, Chengliang ^{[1
]}

Chen, Yue ^{[1
,2
]}

机构：

[1] Univ Hong Kong, Dept Mech Engn, Pokfulam Rd, Hong Kong, Peoples R China

[2] HKU Zhejiang Inst Res & Innovat, 1623 Dayuan Rd, Lin An 311305, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2022年 / 120卷 / 26期

基金：

中国国家自然科学基金;

关键词：

PERFORMANCE; CONVERGENCE; BANDS; BULK;

D O I：

10.1063/5.0089871

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Many thermoelectrics are polar materials, where the long-range interaction plays a non-negligible role; however, its effect on the electrical transport property of thermoelectric materials is yet to be fully investigated. In this work, we demonstrate the importance of long-range interaction on the electrical transport property and the electron-phonon scattering mechanism in thermoelectric Mg2Si. We find that agreement between experimental and theoretical electrical conductivities can be significantly improved after considering the long-range interaction. In addition, we also demonstrate the importance of long-range interaction for studying the effect of band convergence on thermoelectric properties. Published under an exclusive license by AIP Publishing.

引用

页数：7

共 55 条

[1] Unusual thermoelectric transport anisotropy in quasi-two-dimensional rhombohedral GeTe [J].

Askarpour, Vahid ;

Maassen, Jesse .

PHYSICAL REVIEW B, 2019, 100 (07)

[2] Mg Alloying in SnTe Facilitates Valence Band Convergence and Optimizes Thermoelectric Properties [J].

Banik, Ananya ;

Shenoy, U. Sandhya ;

Anand, Shashwat ;

Waghmare, Umesh V. ;

Biswas, Kanishka .

CHEMISTRY OF MATERIALS, 2015, 27 (02) :581-587

[3] Dominant electron-phonon scattering mechanisms in n-type PbTe from first principles [J].

Cao, Jiang ;

Querales-Flores, Jose D. ;

Murphy, Aoife R. ;

Fahy, Stephen ;

Savic, Ivana .

PHYSICAL REVIEW B, 2018, 98 (20)

[4] Electron-phonon scattering and thermoelectric transport in p-type PbTe from first principles [J].

D'Souza, Ransell ;

Cao, Jiang ;

Querales-Flores, Jose D. ;

Fahy, Stephen ;

Savic, Ivana .

PHYSICAL REVIEW B, 2020, 102 (11)

[5] Thermoelectric transport and microstructure of optimized Mg2Si0.8Sn0.2 [J].

de Boor, J. ;

Gupta, S. ;

Kolb, H. ;

Dasgupt, T. ;

Mueller, E. .

JOURNAL OF MATERIALS CHEMISTRY C, 2015, 3 (40) :10467-10475

[6] Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings [J].

Ding, Jincheng ;

Liu, Changdong ;

Xi, Lili ;

Xi, Jinyang ;

Yang, Jiong .

JOURNAL OF MATERIOMICS, 2021, 7 (02) :310-319

[7] Sb- and Bi-doped Mg2Si: location of the dopants, micro- and nanostructures, electronic structures and thermoelectric properties [J].

Farahi, Nader ;

VanZant, Mathew ;

Zhao, Jianbao ;

Tse, John S. ;

Prabhudev, Sagar ;

Botton, Gianluigi A. ;

Salvador, James R. ;

Borondics, Ferenc ;

Liu, Zhenxian ;

Kleinke, Holger .

DALTON TRANSACTIONS, 2014, 43 (40) :14983-14991

[8] Advanced capabilities for materials modelling with QUANTUM ESPRESSO [J].

Giannozzi, P. ;

Andreussi, O. ;

Brumme, T. ;

Bunau, O. ;

Nardelli, M. Buongiorno ;

Calandra, M. ;

Car, R. ;

Cavazzoni, C. ;

Ceresoli, D. ;

Cococcioni, M. ;

Colonna, N. ;

Carnimeo, I. ;

Dal Corso, A. ;

de Gironcoli, S. ;

Delugas, P. ;

DiStasio, R. A., Jr. ;

Ferretti, A. ;

Floris, A. ;

Fratesi, G. ;

Fugallo, G. ;

Gebauer, R. ;

Gerstmann, U. ;

Giustino, F. ;

Gorni, T. ;

Jia, J. ;

Kawamura, M. ;

Ko, H-Y ;

Kokalj, A. ;

Kucukbenli, E. ;

Lazzeri, M. ;

Marsili, M. ;

Marzari, N. ;

Mauri, F. ;

Nguyen, N. L. ;

Nguyen, H-V ;

Otero-de-la-Roza, A. ;

Paulatto, L. ;

Ponce, S. ;

Rocca, D. ;

Sabatini, R. ;

Santra, B. ;

Schlipf, M. ;

Seitsonen, A. P. ;

Smogunov, A. ;

Timrov, I. ;

Thonhauser, T. ;

Umari, P. ;

Vast, N. ;

Wu, X. ;

Baroni, S. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 29 (46)

[9] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].

Giannozzi, Paolo ;

Baroni, Stefano ;

Bonini, Nicola ;

Calandra, Matteo ;

Car, Roberto ;

Cavazzoni, Carlo ;

Ceresoli, Davide ;

Chiarotti, Guido L. ;

Cococcioni, Matteo ;

Dabo, Ismaila ;

Dal Corso, Andrea ;

de Gironcoli, Stefano ;

Fabris, Stefano ;

Fratesi, Guido ;

Gebauer, Ralph ;

Gerstmann, Uwe ;

Gougoussis, Christos ;

Kokalj, Anton ;

Lazzeri, Michele ;

Martin-Samos, Layla ;

Marzari, Nicola ;

Mauri, Francesco ;

Mazzarello, Riccardo ;

Paolini, Stefano ;

Pasquarello, Alfredo ;

Paulatto, Lorenzo ;

Sbraccia, Carlo ;

Scandolo, Sandro ;

Sclauzero, Gabriele ;

Seitsonen, Ari P. ;

Smogunov, Alexander ;

Umari, Paolo ;

Wentzcovitch, Renata M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)

[10] Electron-phonon interaction using Wannier functions [J].

Giustino, Feliciano ;

Cohen, Marvin L. ;

Louie, Steven G. .

PHYSICAL REVIEW B, 2007, 76 (16)

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