Exploring the Physical Properties of Tungsten Diselenide (WSe2): A First Principle Approach
The physical properties of crystalline compounds are highly essential for predicting their applications in various nanodevices. Density functional theory is very useful in that regard. Herein, some physical properties such as structural stability, and electronic, optical and mechanical properties of...
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| Format: | Article |
| Language: | English |
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Department of Physics, Kaduna State University, Nigeria
2023-09-01
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| Series: | Physics Access |
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| Online Access: | https://physicsaccess.com/articles/published/PA-JPET-Vol%203-Issue%202_143.pdf |
| _version_ | 1797663596785696768 |
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| author | Mohammed Adamu Shuaibu Alhassan Sadiq G Abdu Muhammed M Aliyu |
| author_facet | Mohammed Adamu Shuaibu Alhassan Sadiq G Abdu Muhammed M Aliyu |
| author_sort | Mohammed Adamu |
| collection | DOAJ |
| description | The physical properties of crystalline compounds are highly essential for predicting their applications in various nanodevices. Density functional theory is very useful in that regard. Herein, some physical properties such as structural stability, and electronic, optical and mechanical properties of two-phase bulk WSe2 have been comparatively investigated by first principle calculations. Band structure calculations elucidate that the materials are indirect band gap semiconductors having band gap energy in the range 1-1.5 eV. It was observed that the
hexagonal crystal has higher absorption coefficients compared to the trigonal phase. Analysis of elastic constants of the materials carried out using the Born criteria method indicates that all systems are mechanically stable at room temperature. Our findings are in close agreement with the previous experimental and theoretical results, this further suggests that the materials are promising in optoelectronics applications. |
| first_indexed | 2024-03-11T19:16:57Z |
| format | Article |
| id | doaj.art-3fd3b9baad4e46fcb0890c2c25524323 |
| institution | Directory Open Access Journal |
| issn | 2714-500X 2756-3898 |
| language | English |
| last_indexed | 2024-03-11T19:16:57Z |
| publishDate | 2023-09-01 |
| publisher | Department of Physics, Kaduna State University, Nigeria |
| record_format | Article |
| series | Physics Access |
| spelling | doaj.art-3fd3b9baad4e46fcb0890c2c255243232023-10-08T08:00:36ZengDepartment of Physics, Kaduna State University, NigeriaPhysics Access2714-500X2756-38982023-09-0132223010.47514/phyaccess.2023.3.2.005Exploring the Physical Properties of Tungsten Diselenide (WSe2): A First Principle ApproachMohammed Adamu0Shuaibu Alhassan1Sadiq G Abdu2Muhammed M Aliyu3Department of Physics, Kaduna State University, Kaduna, PMB 2339, Kaduna, NigeriaDepartment of Physics, Kaduna State University, Kaduna, PMB 2339, Kaduna, NigeriaDepartment of Physics, Kaduna State University, Kaduna, PMB 2339, Kaduna, NigeriaDepartment of Physics, Kaduna State University, Kaduna, PMB 2339, Kaduna, NigeriaThe physical properties of crystalline compounds are highly essential for predicting their applications in various nanodevices. Density functional theory is very useful in that regard. Herein, some physical properties such as structural stability, and electronic, optical and mechanical properties of two-phase bulk WSe2 have been comparatively investigated by first principle calculations. Band structure calculations elucidate that the materials are indirect band gap semiconductors having band gap energy in the range 1-1.5 eV. It was observed that the hexagonal crystal has higher absorption coefficients compared to the trigonal phase. Analysis of elastic constants of the materials carried out using the Born criteria method indicates that all systems are mechanically stable at room temperature. Our findings are in close agreement with the previous experimental and theoretical results, this further suggests that the materials are promising in optoelectronics applications.https://physicsaccess.com/articles/published/PA-JPET-Vol%203-Issue%202_143.pdfdfthexagonal phase wse2trigonal phase wse2effective massborn criteria |
| spellingShingle | Mohammed Adamu Shuaibu Alhassan Sadiq G Abdu Muhammed M Aliyu Exploring the Physical Properties of Tungsten Diselenide (WSe2): A First Principle Approach Physics Access dft hexagonal phase wse2 trigonal phase wse2 effective mass born criteria |
| title | Exploring the Physical Properties of Tungsten Diselenide (WSe2): A First Principle Approach |
| title_full | Exploring the Physical Properties of Tungsten Diselenide (WSe2): A First Principle Approach |
| title_fullStr | Exploring the Physical Properties of Tungsten Diselenide (WSe2): A First Principle Approach |
| title_full_unstemmed | Exploring the Physical Properties of Tungsten Diselenide (WSe2): A First Principle Approach |
| title_short | Exploring the Physical Properties of Tungsten Diselenide (WSe2): A First Principle Approach |
| title_sort | exploring the physical properties of tungsten diselenide wse2 a first principle approach |
| topic | dft hexagonal phase wse2 trigonal phase wse2 effective mass born criteria |
| url | https://physicsaccess.com/articles/published/PA-JPET-Vol%203-Issue%202_143.pdf |
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