Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys
GeTe exhibits excellent p-type medium-temperature thermoelectric properties with low toxicity and good mechanical characteristics, making it highly promising for development in the thermoelectric field. However, GeTe is prone to producing Ge vacancies, leading to high p-type carrier concentration, w...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-01-01
|
| Series: | Journal of Materiomics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847824000261 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1841560558459944960 |
|---|---|
| author | Qiyong Chen Cheng Yang Tong Xing Jinyang Xi Wenqing Zhang Jiong Yang Lili Xi |
| author_facet | Qiyong Chen Cheng Yang Tong Xing Jinyang Xi Wenqing Zhang Jiong Yang Lili Xi |
| author_sort | Qiyong Chen |
| collection | DOAJ |
| description | GeTe exhibits excellent p-type medium-temperature thermoelectric properties with low toxicity and good mechanical characteristics, making it highly promising for development in the thermoelectric field. However, GeTe is prone to producing Ge vacancies, leading to high p-type carrier concentration, which results in elevated electronic thermal conductivity and a low Seebeck coefficient. This study systematically analyzes intrinsic and extrinsic defects in GeTe and its alloys, focusing on reducing p-type carrier concentration through first-principles calculations. The results reveal that substituting Ge-sites with Bi (BiGe) yields lower donor defect formation energy, effectively reducing p-type carrier concentration of GeTe and its alloys compared to other elemental doping. Additionally, alloying with certain elements, such as Pb, proves favorable for decreased p-type carrier concentration due to lowered energy levels of valence band maximum (VBM). Inspired by this, screening divalent elements for alloying on Ge-sites reveals that Sr, Ba, Eu, and Yb substantially reduce the VBM of GeTe. Further calculations for Ba and Yb-alloyed GeTe confirm changes in formation energies for donor (favorable) and acceptor (unfavorable) defects. Our work provides a systematic investigation of intrinsic and various extrinsic doping defects in GeTe and its alloys, shedding light on possible strategies of optimizing carrier concentration in these compounds. |
| format | Article |
| id | doaj-art-6528e2e51f71408183d86b01642e4612 |
| institution | Kabale University |
| issn | 2352-8478 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materiomics |
| spelling | doaj-art-6528e2e51f71408183d86b01642e46122025-01-04T04:56:33ZengElsevierJournal of Materiomics2352-84782025-01-01111100832Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloysQiyong Chen0Cheng Yang1Tong Xing2Jinyang Xi3Wenqing Zhang4Jiong Yang5Lili Xi6Materials Genome Institute, Shanghai University, Shanghai, 200444, ChinaMaterials Genome Institute, Shanghai University, Shanghai, 200444, ChinaShanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, ChinaMaterials Genome Institute, Shanghai University, Shanghai, 200444, ChinaDepartment of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen, Guangdong, 518055, ChinaMaterials Genome Institute, Shanghai University, Shanghai, 200444, China; Corresponding author. Materials Genome Institute, Shanghai University, Shanghai, 200444, China.Materials Genome Institute, Shanghai University, Shanghai, 200444, China; Corresponding author. Materials Genome Institute, Shanghai University, Shanghai, 200444, China.GeTe exhibits excellent p-type medium-temperature thermoelectric properties with low toxicity and good mechanical characteristics, making it highly promising for development in the thermoelectric field. However, GeTe is prone to producing Ge vacancies, leading to high p-type carrier concentration, which results in elevated electronic thermal conductivity and a low Seebeck coefficient. This study systematically analyzes intrinsic and extrinsic defects in GeTe and its alloys, focusing on reducing p-type carrier concentration through first-principles calculations. The results reveal that substituting Ge-sites with Bi (BiGe) yields lower donor defect formation energy, effectively reducing p-type carrier concentration of GeTe and its alloys compared to other elemental doping. Additionally, alloying with certain elements, such as Pb, proves favorable for decreased p-type carrier concentration due to lowered energy levels of valence band maximum (VBM). Inspired by this, screening divalent elements for alloying on Ge-sites reveals that Sr, Ba, Eu, and Yb substantially reduce the VBM of GeTe. Further calculations for Ba and Yb-alloyed GeTe confirm changes in formation energies for donor (favorable) and acceptor (unfavorable) defects. Our work provides a systematic investigation of intrinsic and various extrinsic doping defects in GeTe and its alloys, shedding light on possible strategies of optimizing carrier concentration in these compounds.http://www.sciencedirect.com/science/article/pii/S2352847824000261GeTe-Based thermoelectric materialIntrinsic and extrinsic defectBand alignment |
| spellingShingle | Qiyong Chen Cheng Yang Tong Xing Jinyang Xi Wenqing Zhang Jiong Yang Lili Xi Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys Journal of Materiomics GeTe-Based thermoelectric material Intrinsic and extrinsic defect Band alignment |
| title | Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys |
| title_full | Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys |
| title_fullStr | Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys |
| title_full_unstemmed | Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys |
| title_short | Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys |
| title_sort | defect engineering and alloying strategies for tailoring thermoelectric behavior in gete and its alloys |
| topic | GeTe-Based thermoelectric material Intrinsic and extrinsic defect Band alignment |
| url | http://www.sciencedirect.com/science/article/pii/S2352847824000261 |
| work_keys_str_mv | AT qiyongchen defectengineeringandalloyingstrategiesfortailoringthermoelectricbehavioringeteanditsalloys AT chengyang defectengineeringandalloyingstrategiesfortailoringthermoelectricbehavioringeteanditsalloys AT tongxing defectengineeringandalloyingstrategiesfortailoringthermoelectricbehavioringeteanditsalloys AT jinyangxi defectengineeringandalloyingstrategiesfortailoringthermoelectricbehavioringeteanditsalloys AT wenqingzhang defectengineeringandalloyingstrategiesfortailoringthermoelectricbehavioringeteanditsalloys AT jiongyang defectengineeringandalloyingstrategiesfortailoringthermoelectricbehavioringeteanditsalloys AT lilixi defectengineeringandalloyingstrategiesfortailoringthermoelectricbehavioringeteanditsalloys |