Significant temperature tunability of the band gap in two-dimensional materials
Two-dimensional (2D) materials have great attentions due to their novel physical and chemical properties. The band gap Eg plays a significant role in influencing their applications, which can be changed by the temperature. In this work, taking the Group-IV materials (graphene, silicene, germanene, a...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-03-01
|
| Series: | Computational Materials Today |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S295046352400019X |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850096872411103232 |
|---|---|
| author | Yihang Zhao Yunxiu Li Jinyang Xi Jiong Yang |
| author_facet | Yihang Zhao Yunxiu Li Jinyang Xi Jiong Yang |
| author_sort | Yihang Zhao |
| collection | DOAJ |
| description | Two-dimensional (2D) materials have great attentions due to their novel physical and chemical properties. The band gap Eg plays a significant role in influencing their applications, which can be changed by the temperature. In this work, taking the Group-IV materials (graphene, silicene, germanene, and stanene) as the examples, we first study the temperature-dependent Eg by employing the state-of-the-art electron-phonon renormalization calculations. It shows that the primary Eg at K-point is almost unchanged while that at Γ-point decreases directly with temperature increase in all the systems (e.g., Eg reduction in stanene from 100 K to 500 K is 0.006 eV at K-point and 0.148 eV at Γ-point, respectively). The differences are originated from the different chemical bond characteristics at band edges, which are π-bonding at K-point but (σ*) σ (anti-) bonding at Γ-point. The latter are more sensitive to the temperature-induced vibrations, such as the out-of-plane acoustic phonon modes in the three buckling systems. The strong sensitivity of σ-bonding to the vibrations can be further examplified by another four 2D systems (P4, InSb, MgCl2, and C2F2), screening from the database MatHub-2d. This phenomenon offers the temperature tunability for the band gaps at Γ-point of 2D materials, which may have more application significances in optoelectronics. |
| format | Article |
| id | doaj-art-45a549e87c3d484b84aa29ad3e1d76a8 |
| institution | DOAJ |
| issn | 2950-4635 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Computational Materials Today |
| spelling | doaj-art-45a549e87c3d484b84aa29ad3e1d76a82025-08-20T02:41:08ZengElsevierComputational Materials Today2950-46352025-03-01510001910.1016/j.commt.2024.100019Significant temperature tunability of the band gap in two-dimensional materialsYihang Zhao0Yunxiu Li1Jinyang Xi2Jiong Yang3Materials Genome Institute, Shanghai University, Shanghai 200444, ChinaMaterials Genome Institute, Shanghai University, Shanghai 200444, ChinaCorresponding authors.; Materials Genome Institute, Shanghai University, Shanghai 200444, ChinaCorresponding authors.; Materials Genome Institute, Shanghai University, Shanghai 200444, ChinaTwo-dimensional (2D) materials have great attentions due to their novel physical and chemical properties. The band gap Eg plays a significant role in influencing their applications, which can be changed by the temperature. In this work, taking the Group-IV materials (graphene, silicene, germanene, and stanene) as the examples, we first study the temperature-dependent Eg by employing the state-of-the-art electron-phonon renormalization calculations. It shows that the primary Eg at K-point is almost unchanged while that at Γ-point decreases directly with temperature increase in all the systems (e.g., Eg reduction in stanene from 100 K to 500 K is 0.006 eV at K-point and 0.148 eV at Γ-point, respectively). The differences are originated from the different chemical bond characteristics at band edges, which are π-bonding at K-point but (σ*) σ (anti-) bonding at Γ-point. The latter are more sensitive to the temperature-induced vibrations, such as the out-of-plane acoustic phonon modes in the three buckling systems. The strong sensitivity of σ-bonding to the vibrations can be further examplified by another four 2D systems (P4, InSb, MgCl2, and C2F2), screening from the database MatHub-2d. This phenomenon offers the temperature tunability for the band gaps at Γ-point of 2D materials, which may have more application significances in optoelectronics.http://www.sciencedirect.com/science/article/pii/S295046352400019XFirst-principles calculationTwo-dimensional materialElectron-phonon renormalizationTemperature-dependent band gapPhonon vibration |
| spellingShingle | Yihang Zhao Yunxiu Li Jinyang Xi Jiong Yang Significant temperature tunability of the band gap in two-dimensional materials Computational Materials Today First-principles calculation Two-dimensional material Electron-phonon renormalization Temperature-dependent band gap Phonon vibration |
| title | Significant temperature tunability of the band gap in two-dimensional materials |
| title_full | Significant temperature tunability of the band gap in two-dimensional materials |
| title_fullStr | Significant temperature tunability of the band gap in two-dimensional materials |
| title_full_unstemmed | Significant temperature tunability of the band gap in two-dimensional materials |
| title_short | Significant temperature tunability of the band gap in two-dimensional materials |
| title_sort | significant temperature tunability of the band gap in two dimensional materials |
| topic | First-principles calculation Two-dimensional material Electron-phonon renormalization Temperature-dependent band gap Phonon vibration |
| url | http://www.sciencedirect.com/science/article/pii/S295046352400019X |
| work_keys_str_mv | AT yihangzhao significanttemperaturetunabilityofthebandgapintwodimensionalmaterials AT yunxiuli significanttemperaturetunabilityofthebandgapintwodimensionalmaterials AT jinyangxi significanttemperaturetunabilityofthebandgapintwodimensionalmaterials AT jiongyang significanttemperaturetunabilityofthebandgapintwodimensionalmaterials |