Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings
Electron-phonon coupling (EPC) is a key factor for thermoelectric properties of materials. In this paper, the thermoelectric properties of zinc-blende chalcogenides (p-type) ZnS and ZnSe have been studied through full evaluation of EPC from first-principles, including the influences on both electric...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-03-01
|
| Series: | Journal of Materiomics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847820305001 |
| _version_ | 1797720532259438592 |
|---|---|
| author | Jincheng Ding Changdong Liu Lili Xi Jinyang Xi Jiong Yang |
| author_facet | Jincheng Ding Changdong Liu Lili Xi Jinyang Xi Jiong Yang |
| author_sort | Jincheng Ding |
| collection | DOAJ |
| description | Electron-phonon coupling (EPC) is a key factor for thermoelectric properties of materials. In this paper, the thermoelectric properties of zinc-blende chalcogenides (p-type) ZnS and ZnSe have been studied through full evaluation of EPC from first-principles, including the influences on both electrical and thermal transport. We find that the polar longitudinal optical phonon scattering is the dominant mechanism for electrical transport. Due to the triple degeneracy near the valence band maximum, the inter-band scattering also has detrimental contributions to the electrical conductivities. For phonon transport, it shows that the lattice thermal conductivity can be reduced by the electron-phonon scattering significantly at high carrier concentrations (e.g., at 300 K with 1021 cm−3 of hole, the reduction is ∼24.9% for ZnS and ∼28.4% for ZnSe, respectively). Finally, the p-type thermoelectric figure of merit (ZT) of two systems have been obtained, which are 0.129 for ZnS and 0.141 for ZnSe, at 700 K with their respective optimal hole concentrations. Our work provides a complete and in-depth study of thermoelectric properties in chalcogenides ZnX from the role of EPC. The results suggest EPC plays an important role on the thermoelectric properties and thus full evaluation of EPC is necessary especially for polar materials. |
| first_indexed | 2024-03-12T09:20:54Z |
| format | Article |
| id | doaj.art-0e0ef57bcde24ac09c10e587e9a4d2a6 |
| institution | Directory Open Access Journal |
| issn | 2352-8478 |
| language | English |
| last_indexed | 2024-03-12T09:20:54Z |
| publishDate | 2021-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materiomics |
| spelling | doaj.art-0e0ef57bcde24ac09c10e587e9a4d2a62023-09-02T14:29:27ZengElsevierJournal of Materiomics2352-84782021-03-0172310319Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplingsJincheng Ding0Changdong Liu1Lili Xi2Jinyang Xi3Jiong Yang4Materials Genome Institute, Shanghai University, 99 Shangda Road, Shanghai, 200444, ChinaMaterials Genome Institute, Shanghai University, 99 Shangda Road, Shanghai, 200444, China; School of Physics and Electronic Science, East China Normal University, Shanghai, 200241, ChinaMaterials Genome Institute, Shanghai University, 99 Shangda Road, Shanghai, 200444, ChinaMaterials Genome Institute, Shanghai University, 99 Shangda Road, Shanghai, 200444, China; Corresponding author.Materials Genome Institute, Shanghai University, 99 Shangda Road, Shanghai, 200444, China; Corresponding author.Electron-phonon coupling (EPC) is a key factor for thermoelectric properties of materials. In this paper, the thermoelectric properties of zinc-blende chalcogenides (p-type) ZnS and ZnSe have been studied through full evaluation of EPC from first-principles, including the influences on both electrical and thermal transport. We find that the polar longitudinal optical phonon scattering is the dominant mechanism for electrical transport. Due to the triple degeneracy near the valence band maximum, the inter-band scattering also has detrimental contributions to the electrical conductivities. For phonon transport, it shows that the lattice thermal conductivity can be reduced by the electron-phonon scattering significantly at high carrier concentrations (e.g., at 300 K with 1021 cm−3 of hole, the reduction is ∼24.9% for ZnS and ∼28.4% for ZnSe, respectively). Finally, the p-type thermoelectric figure of merit (ZT) of two systems have been obtained, which are 0.129 for ZnS and 0.141 for ZnSe, at 700 K with their respective optimal hole concentrations. Our work provides a complete and in-depth study of thermoelectric properties in chalcogenides ZnX from the role of EPC. The results suggest EPC plays an important role on the thermoelectric properties and thus full evaluation of EPC is necessary especially for polar materials.http://www.sciencedirect.com/science/article/pii/S2352847820305001ThermoelectricityElectron-phonon couplingElectrical transportPhonon transportChalcogenides |
| spellingShingle | Jincheng Ding Changdong Liu Lili Xi Jinyang Xi Jiong Yang Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings Journal of Materiomics Thermoelectricity Electron-phonon coupling Electrical transport Phonon transport Chalcogenides |
| title | Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings |
| title_full | Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings |
| title_fullStr | Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings |
| title_full_unstemmed | Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings |
| title_short | Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings |
| title_sort | thermoelectric transport properties in chalcogenides znx x s se from the role of electron phonon couplings |
| topic | Thermoelectricity Electron-phonon coupling Electrical transport Phonon transport Chalcogenides |
| url | http://www.sciencedirect.com/science/article/pii/S2352847820305001 |
| work_keys_str_mv | AT jinchengding thermoelectrictransportpropertiesinchalcogenidesznxxssefromtheroleofelectronphononcouplings AT changdongliu thermoelectrictransportpropertiesinchalcogenidesznxxssefromtheroleofelectronphononcouplings AT lilixi thermoelectrictransportpropertiesinchalcogenidesznxxssefromtheroleofelectronphononcouplings AT jinyangxi thermoelectrictransportpropertiesinchalcogenidesznxxssefromtheroleofelectronphononcouplings AT jiongyang thermoelectrictransportpropertiesinchalcogenidesznxxssefromtheroleofelectronphononcouplings |