A first-principles study of nonlinear elastic behavior and anisotropic electronic properties of two-dimensional HfS2
We utilize first principles calculations to investigate the mechanical properties and strain-dependent electronic band structure of the hexagonal phase of two dimensional (2D) HfS2. We apply three different deformation modes within −10% to 30% range of two uniaxial (D1, D2) and one biaxial...
| Main Authors: | , , , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Published: |
Multidisciplinary Digital Publishing Institute
2020
|
| Online Access: | https://hdl.handle.net/1721.1/124527 |
| _version_ | 1826192329768173568 |
|---|---|
| author | Faghihnasiri, Mahdi Ahmadi, Aidin Alvankar Golpayegan, Samaneh Garosi Sharifabadi, Saeideh Ramazani, Ali |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Faghihnasiri, Mahdi Ahmadi, Aidin Alvankar Golpayegan, Samaneh Garosi Sharifabadi, Saeideh Ramazani, Ali |
| author_sort | Faghihnasiri, Mahdi |
| collection | MIT |
| description | We utilize first principles calculations to investigate the mechanical properties and strain-dependent electronic band structure of the hexagonal phase of two dimensional (2D) HfS2. We apply three different deformation modes within −10% to 30% range of two uniaxial (D1, D2) and one biaxial (D3) strains along x, y, and x-y directions, respectively. The harmonic regions are identified in each deformation mode. The ultimate stress for D1, D2, and D3 deformations is obtained as 0.037, 0.038 and 0.044 (eV/Ang3), respectively. Additionally, the ultimate strain for D1, D2, and D3 deformation is obtained as 17.2, 17.51, and 21.17 (eV/Ang3), respectively. In the next step, we determine the second-, third-, and fourth-order elastic constants and the electronic properties of both unstrained and strained HfS2 monolayers are investigated. Our findings reveal that the unstrained HfS2 monolayer is a semiconductor with an indirect bandgap of 1.12 eV. We then tune the bandgap of HfS2 with strain engineering. Our findings reveal how to tune and control the electronic properties of HfS2 monolayer with strain engineering, and make it a potential candidate for a wide range of applications including photovoltaics, electronics and optoelectronics.©2020 |
| first_indexed | 2024-09-23T09:10:06Z |
| format | Article |
| id | mit-1721.1/124527 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T09:10:06Z |
| publishDate | 2020 |
| publisher | Multidisciplinary Digital Publishing Institute |
| record_format | dspace |
| spelling | mit-1721.1/1245272022-09-30T13:52:58Z A first-principles study of nonlinear elastic behavior and anisotropic electronic properties of two-dimensional HfS2 Faghihnasiri, Mahdi Ahmadi, Aidin Alvankar Golpayegan, Samaneh Garosi Sharifabadi, Saeideh Ramazani, Ali Massachusetts Institute of Technology. Department of Mechanical Engineering We utilize first principles calculations to investigate the mechanical properties and strain-dependent electronic band structure of the hexagonal phase of two dimensional (2D) HfS2. We apply three different deformation modes within −10% to 30% range of two uniaxial (D1, D2) and one biaxial (D3) strains along x, y, and x-y directions, respectively. The harmonic regions are identified in each deformation mode. The ultimate stress for D1, D2, and D3 deformations is obtained as 0.037, 0.038 and 0.044 (eV/Ang3), respectively. Additionally, the ultimate strain for D1, D2, and D3 deformation is obtained as 17.2, 17.51, and 21.17 (eV/Ang3), respectively. In the next step, we determine the second-, third-, and fourth-order elastic constants and the electronic properties of both unstrained and strained HfS2 monolayers are investigated. Our findings reveal that the unstrained HfS2 monolayer is a semiconductor with an indirect bandgap of 1.12 eV. We then tune the bandgap of HfS2 with strain engineering. Our findings reveal how to tune and control the electronic properties of HfS2 monolayer with strain engineering, and make it a potential candidate for a wide range of applications including photovoltaics, electronics and optoelectronics.©2020 2020-04-08T15:06:24Z 2020-04-08T15:06:24Z 2020-03-01 2020-01 2020-03-02T13:03:43Z Article http://purl.org/eprint/type/JournalArticle 2079-4991 https://hdl.handle.net/1721.1/124527 Faghihnasiri, Mahdi, et al., "A first-principles study of nonlinear elastic behavior and anisotropic electronic properties of two-dimensional HfS2." Nanomaterials 10, 3 (March 2020): no. 446 doi 10.3390/nano10030446 ©2020 Author(s) 10.3390/nano10030446 Nanomaterials Creative Commons Attribution https://creativecommons.org/licenses/by/4.0/ application/pdf Multidisciplinary Digital Publishing Institute Multidisciplinary Digital Publishing Institute |
| spellingShingle | Faghihnasiri, Mahdi Ahmadi, Aidin Alvankar Golpayegan, Samaneh Garosi Sharifabadi, Saeideh Ramazani, Ali A first-principles study of nonlinear elastic behavior and anisotropic electronic properties of two-dimensional HfS2 |
| title | A first-principles study of nonlinear elastic behavior and anisotropic electronic properties of two-dimensional HfS2 |
| title_full | A first-principles study of nonlinear elastic behavior and anisotropic electronic properties of two-dimensional HfS2 |
| title_fullStr | A first-principles study of nonlinear elastic behavior and anisotropic electronic properties of two-dimensional HfS2 |
| title_full_unstemmed | A first-principles study of nonlinear elastic behavior and anisotropic electronic properties of two-dimensional HfS2 |
| title_short | A first-principles study of nonlinear elastic behavior and anisotropic electronic properties of two-dimensional HfS2 |
| title_sort | first principles study of nonlinear elastic behavior and anisotropic electronic properties of two dimensional hfs2 |
| url | https://hdl.handle.net/1721.1/124527 |
| work_keys_str_mv | AT faghihnasirimahdi afirstprinciplesstudyofnonlinearelasticbehaviorandanisotropicelectronicpropertiesoftwodimensionalhfs2 AT ahmadiaidin afirstprinciplesstudyofnonlinearelasticbehaviorandanisotropicelectronicpropertiesoftwodimensionalhfs2 AT alvankargolpayegansamaneh afirstprinciplesstudyofnonlinearelasticbehaviorandanisotropicelectronicpropertiesoftwodimensionalhfs2 AT garosisharifabadisaeideh afirstprinciplesstudyofnonlinearelasticbehaviorandanisotropicelectronicpropertiesoftwodimensionalhfs2 AT ramazaniali afirstprinciplesstudyofnonlinearelasticbehaviorandanisotropicelectronicpropertiesoftwodimensionalhfs2 AT faghihnasirimahdi firstprinciplesstudyofnonlinearelasticbehaviorandanisotropicelectronicpropertiesoftwodimensionalhfs2 AT ahmadiaidin firstprinciplesstudyofnonlinearelasticbehaviorandanisotropicelectronicpropertiesoftwodimensionalhfs2 AT alvankargolpayegansamaneh firstprinciplesstudyofnonlinearelasticbehaviorandanisotropicelectronicpropertiesoftwodimensionalhfs2 AT garosisharifabadisaeideh firstprinciplesstudyofnonlinearelasticbehaviorandanisotropicelectronicpropertiesoftwodimensionalhfs2 AT ramazaniali firstprinciplesstudyofnonlinearelasticbehaviorandanisotropicelectronicpropertiesoftwodimensionalhfs2 |