Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework
The present study reports the computational analysis of band structures and density of state (DOS) profiles of a Tetracyanoquinodimethane (TCNQ) infused IRMOF-1 (Iso Reticular Metal-Organic Framework-1). IRMOF-1 is a zinc-based MOF and has been reported useful in literature for a variety of applicat...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2019-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/ab52d5 |
| _version_ | 1827869721941245952 |
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| author | Virendra Kumar Harmeet Kaur K Tankeshwar Akash Deep |
| author_facet | Virendra Kumar Harmeet Kaur K Tankeshwar Akash Deep |
| author_sort | Virendra Kumar |
| collection | DOAJ |
| description | The present study reports the computational analysis of band structures and density of state (DOS) profiles of a Tetracyanoquinodimethane (TCNQ) infused IRMOF-1 (Iso Reticular Metal-Organic Framework-1). IRMOF-1 is a zinc-based MOF and has been reported useful in literature for a variety of applications, including gas storage and sensing owing to its highly porous structure. We have adopted a SIESTA based computational investigation approach to investigate the tuning of the band structure and DOS of IRMOF-1 via the infusion of a redox active species, i.e., TCNQ. The results have highlighted that the doping of TCNQ in IRMOF-1 is useful for the realization of a novel material with an estimated band gap of 4.35 eV. The necessary computational steps involved various optimization steps, such as the optimization of mesh-cutoff, lattice constant, lattice volume, and conjugate gradient. These computation studies have thus established that an approach of doping IRMOF-1 with TCNQ can result in the development of a suitably functional porous material that can be further exploited as an ultrawide‐bandgap semiconductor material or for the electrochemical sensing of different analytes, such as gases. |
| first_indexed | 2024-03-12T15:48:08Z |
| format | Article |
| id | doaj.art-9f4359352ea24688b9f43d079a2fa299 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:48:08Z |
| publishDate | 2019-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-9f4359352ea24688b9f43d079a2fa2992023-08-09T15:20:05ZengIOP PublishingMaterials Research Express2053-15912019-01-017101500110.1088/2053-1591/ab52d5Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic frameworkVirendra Kumar0Harmeet Kaur1K Tankeshwar2Akash Deep3https://orcid.org/0000-0002-6382-6104Panjab University , Chandigarh, 160014, India; CSIR-Central Scientific Instruments Organisation, Chandigarh, IndiaCSIR-Central Scientific Instruments Organisation, Chandigarh, IndiaPanjab University , Chandigarh, 160014, India; Guru Jambheshwar University of Science and Technology , Hisar, Haryana, 125001, IndiaCSIR-Central Scientific Instruments Organisation, Chandigarh, IndiaThe present study reports the computational analysis of band structures and density of state (DOS) profiles of a Tetracyanoquinodimethane (TCNQ) infused IRMOF-1 (Iso Reticular Metal-Organic Framework-1). IRMOF-1 is a zinc-based MOF and has been reported useful in literature for a variety of applications, including gas storage and sensing owing to its highly porous structure. We have adopted a SIESTA based computational investigation approach to investigate the tuning of the band structure and DOS of IRMOF-1 via the infusion of a redox active species, i.e., TCNQ. The results have highlighted that the doping of TCNQ in IRMOF-1 is useful for the realization of a novel material with an estimated band gap of 4.35 eV. The necessary computational steps involved various optimization steps, such as the optimization of mesh-cutoff, lattice constant, lattice volume, and conjugate gradient. These computation studies have thus established that an approach of doping IRMOF-1 with TCNQ can result in the development of a suitably functional porous material that can be further exploited as an ultrawide‐bandgap semiconductor material or for the electrochemical sensing of different analytes, such as gases.https://doi.org/10.1088/2053-1591/ab52d5Metal-organic frameworksIRMOF-1computationalSIESTAband structureTCNQ |
| spellingShingle | Virendra Kumar Harmeet Kaur K Tankeshwar Akash Deep Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework Materials Research Express Metal-organic frameworks IRMOF-1 computational SIESTA band structure TCNQ |
| title | Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework |
| title_full | Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework |
| title_fullStr | Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework |
| title_full_unstemmed | Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework |
| title_short | Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework |
| title_sort | computational analysis to study the effect of infusion of tetracyanoquinodimethane in zinc based metal organic framework |
| topic | Metal-organic frameworks IRMOF-1 computational SIESTA band structure TCNQ |
| url | https://doi.org/10.1088/2053-1591/ab52d5 |
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