A First-Principles Study of Nonlinear Elastic Behavior and Anisotropic Electronic Properties of Two-Dimensional HfS<sub>2</sub>
We utilize first principles calculations to investigate the mechanical properties and strain-dependent electronic band structure of the hexagonal phase of two dimensional (2D) HfS<sub>2</sub>. We apply three different deformation modes within −10% to 30% range of two uniaxial (...
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MDPI AG
2020-03-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/10/3/446 |
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| author | Mahdi Faghihnasiri Aidin Ahmadi Samaneh Alvankar Golpayegan Saeideh Garosi Sharifabadi Ali Ramazani |
| author_facet | Mahdi Faghihnasiri Aidin Ahmadi Samaneh Alvankar Golpayegan Saeideh Garosi Sharifabadi Ali Ramazani |
| author_sort | Mahdi Faghihnasiri |
| collection | DOAJ |
| 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) HfS<sub>2</sub>. We apply three different deformation modes within −10% to 30% range of two uniaxial (D1, D2) and one biaxial (D3) strains along <i>x</i>, <i>y</i>, and <i>x</i>-<i>y</i> 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 HfS<sub>2</sub> monolayers are investigated. Our findings reveal that the unstrained HfS<sub>2</sub> monolayer is a semiconductor with an indirect bandgap of 1.12 eV. We then tune the bandgap of HfS<sub>2</sub> with strain engineering. Our findings reveal how to tune and control the electronic properties of HfS<sub>2</sub> monolayer with strain engineering, and make it a potential candidate for a wide range of applications including photovoltaics, electronics and optoelectronics. |
| first_indexed | 2024-12-23T20:20:19Z |
| format | Article |
| id | doaj.art-22a070b3729e42ccb51fc8429659e51c |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-12-23T20:20:19Z |
| publishDate | 2020-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-22a070b3729e42ccb51fc8429659e51c2022-12-21T17:32:33ZengMDPI AGNanomaterials2079-49912020-03-0110344610.3390/nano10030446nano10030446A First-Principles Study of Nonlinear Elastic Behavior and Anisotropic Electronic Properties of Two-Dimensional HfS<sub>2</sub>Mahdi Faghihnasiri0Aidin Ahmadi1Samaneh Alvankar Golpayegan2Saeideh Garosi Sharifabadi3Ali Ramazani4Computational Materials Science Laboratory, Nano Research and Training Center, Tehran 19967-15433, IranComputational Materials Science Laboratory, Nano Research and Training Center, Tehran 19967-15433, IranDepartment of Physics, K.N. Toosi University of Technology, Tehran 19967-15433, IranDepartment of Physics, K.N. Toosi University of Technology, Tehran 19967-15433, IranDepartment of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA 02139, USAWe utilize first principles calculations to investigate the mechanical properties and strain-dependent electronic band structure of the hexagonal phase of two dimensional (2D) HfS<sub>2</sub>. We apply three different deformation modes within −10% to 30% range of two uniaxial (D1, D2) and one biaxial (D3) strains along <i>x</i>, <i>y</i>, and <i>x</i>-<i>y</i> 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 HfS<sub>2</sub> monolayers are investigated. Our findings reveal that the unstrained HfS<sub>2</sub> monolayer is a semiconductor with an indirect bandgap of 1.12 eV. We then tune the bandgap of HfS<sub>2</sub> with strain engineering. Our findings reveal how to tune and control the electronic properties of HfS<sub>2</sub> monolayer with strain engineering, and make it a potential candidate for a wide range of applications including photovoltaics, electronics and optoelectronics.https://www.mdpi.com/2079-4991/10/3/446hfs2density functional theorymechanical propertiesbandgapelastic constants |
| spellingShingle | Mahdi Faghihnasiri Aidin Ahmadi Samaneh Alvankar Golpayegan Saeideh Garosi Sharifabadi Ali Ramazani A First-Principles Study of Nonlinear Elastic Behavior and Anisotropic Electronic Properties of Two-Dimensional HfS<sub>2</sub> Nanomaterials hfs2 density functional theory mechanical properties bandgap elastic constants |
| title | A First-Principles Study of Nonlinear Elastic Behavior and Anisotropic Electronic Properties of Two-Dimensional HfS<sub>2</sub> |
| title_full | A First-Principles Study of Nonlinear Elastic Behavior and Anisotropic Electronic Properties of Two-Dimensional HfS<sub>2</sub> |
| title_fullStr | A First-Principles Study of Nonlinear Elastic Behavior and Anisotropic Electronic Properties of Two-Dimensional HfS<sub>2</sub> |
| title_full_unstemmed | A First-Principles Study of Nonlinear Elastic Behavior and Anisotropic Electronic Properties of Two-Dimensional HfS<sub>2</sub> |
| title_short | A First-Principles Study of Nonlinear Elastic Behavior and Anisotropic Electronic Properties of Two-Dimensional HfS<sub>2</sub> |
| title_sort | first principles study of nonlinear elastic behavior and anisotropic electronic properties of two dimensional hfs sub 2 sub |
| topic | hfs2 density functional theory mechanical properties bandgap elastic constants |
| url | https://www.mdpi.com/2079-4991/10/3/446 |
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