Mechanical, Structural and Electronic Properties of CO<sub>2</sub> Adsorbed Graphitic Carbon Nitride (g-C<sub>3</sub>N<sub>4</sub>) under Biaxial Tensile Strain
We investigate mechanical, structural and electronic properties of CO<sub>2</sub> adsorbed graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) system under biaxial tensile strain via first-principles calculations. The results show that the stress of CO<sub&...
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| author | Li-Hua Qu Chong-Gui Zhong Peng-Xia Zhou Jian-Min Zhang |
| author_facet | Li-Hua Qu Chong-Gui Zhong Peng-Xia Zhou Jian-Min Zhang |
| author_sort | Li-Hua Qu |
| collection | DOAJ |
| description | We investigate mechanical, structural and electronic properties of CO<sub>2</sub> adsorbed graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) system under biaxial tensile strain via first-principles calculations. The results show that the stress of CO<sub>2</sub> adsorbed g-C<sub>3</sub>N<sub>4</sub> system increases and then decreases linearly with the increasing biaxial strain, reaching maximum at 0.12 strain. This is primarily caused by the plane N–C stretching of the g-C<sub>3</sub>N<sub>4</sub>. Furthermore, both the Perdew-Burke-Ernzerhof (PBE) and Heyd- Scuseria-Ernzerhof screened hybrid functional (HSE06) band gaps show direct-indirect transitions under biaxial tensile strain and have the maximum also at 0.12 strain. It is found that there is large dipole transition matrix element around Γ point, leading high optical absorption coefficients of the deformed adsorption system, which would be of great use for the applications of new elastic nanoelectronic and optoelectronic devices. |
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| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T09:12:41Z |
| publishDate | 2021-07-01 |
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| spelling | doaj.art-0f808ac94e3b4f6a9d3d49f9730f819f2023-11-22T05:51:50ZengMDPI AGMaterials1996-19442021-07-011415411010.3390/ma14154110Mechanical, Structural and Electronic Properties of CO<sub>2</sub> Adsorbed Graphitic Carbon Nitride (g-C<sub>3</sub>N<sub>4</sub>) under Biaxial Tensile StrainLi-Hua Qu0Chong-Gui Zhong1Peng-Xia Zhou2Jian-Min Zhang3School of Science, Nantong University, Nantong 226019, ChinaSchool of Science, Nantong University, Nantong 226019, ChinaSchool of Science, Nantong University, Nantong 226019, ChinaCollege of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, ChinaWe investigate mechanical, structural and electronic properties of CO<sub>2</sub> adsorbed graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) system under biaxial tensile strain via first-principles calculations. The results show that the stress of CO<sub>2</sub> adsorbed g-C<sub>3</sub>N<sub>4</sub> system increases and then decreases linearly with the increasing biaxial strain, reaching maximum at 0.12 strain. This is primarily caused by the plane N–C stretching of the g-C<sub>3</sub>N<sub>4</sub>. Furthermore, both the Perdew-Burke-Ernzerhof (PBE) and Heyd- Scuseria-Ernzerhof screened hybrid functional (HSE06) band gaps show direct-indirect transitions under biaxial tensile strain and have the maximum also at 0.12 strain. It is found that there is large dipole transition matrix element around Γ point, leading high optical absorption coefficients of the deformed adsorption system, which would be of great use for the applications of new elastic nanoelectronic and optoelectronic devices.https://www.mdpi.com/1996-1944/14/15/4110CO<sub>2</sub>graphitic carbon nitridestrainfirst-principles |
| spellingShingle | Li-Hua Qu Chong-Gui Zhong Peng-Xia Zhou Jian-Min Zhang Mechanical, Structural and Electronic Properties of CO<sub>2</sub> Adsorbed Graphitic Carbon Nitride (g-C<sub>3</sub>N<sub>4</sub>) under Biaxial Tensile Strain Materials CO<sub>2</sub> graphitic carbon nitride strain first-principles |
| title | Mechanical, Structural and Electronic Properties of CO<sub>2</sub> Adsorbed Graphitic Carbon Nitride (g-C<sub>3</sub>N<sub>4</sub>) under Biaxial Tensile Strain |
| title_full | Mechanical, Structural and Electronic Properties of CO<sub>2</sub> Adsorbed Graphitic Carbon Nitride (g-C<sub>3</sub>N<sub>4</sub>) under Biaxial Tensile Strain |
| title_fullStr | Mechanical, Structural and Electronic Properties of CO<sub>2</sub> Adsorbed Graphitic Carbon Nitride (g-C<sub>3</sub>N<sub>4</sub>) under Biaxial Tensile Strain |
| title_full_unstemmed | Mechanical, Structural and Electronic Properties of CO<sub>2</sub> Adsorbed Graphitic Carbon Nitride (g-C<sub>3</sub>N<sub>4</sub>) under Biaxial Tensile Strain |
| title_short | Mechanical, Structural and Electronic Properties of CO<sub>2</sub> Adsorbed Graphitic Carbon Nitride (g-C<sub>3</sub>N<sub>4</sub>) under Biaxial Tensile Strain |
| title_sort | mechanical structural and electronic properties of co sub 2 sub adsorbed graphitic carbon nitride g c sub 3 sub n sub 4 sub under biaxial tensile strain |
| topic | CO<sub>2</sub> graphitic carbon nitride strain first-principles |
| url | https://www.mdpi.com/1996-1944/14/15/4110 |
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