Ab-initio method to investigate organic halide based double perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for opto-electronic applications
The primary basis of renewable energy is transformation of light energy in the form of electrical energy that highly analyzed in past decade. By using Quantum espresso codethat based density functional theory, we have elucidated mechanical, electronic and optical properties of organic (CH3NH3)2AgMBr...
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| Format: | Article |
| Language: | English |
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Elsevier
2022-03-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785421015830 |
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| author | Saba Maqsood Altaf Ur Rahman M. Nawaz M. Ashfaq Ahmad Mumtaz Manzoor N.A. Noor Shaimaa A.M. Abdelmohsen |
| author_facet | Saba Maqsood Altaf Ur Rahman M. Nawaz M. Ashfaq Ahmad Mumtaz Manzoor N.A. Noor Shaimaa A.M. Abdelmohsen |
| author_sort | Saba Maqsood |
| collection | DOAJ |
| description | The primary basis of renewable energy is transformation of light energy in the form of electrical energy that highly analyzed in past decade. By using Quantum espresso codethat based density functional theory, we have elucidated mechanical, electronic and optical properties of organic (CH3NH3)2AgMBr6 (M = Sb, Bi) halides. In order to treat exchange-correlation functional, we employed PBE generalized gradient approximations (GGA) to execute the mechanical and opto-electronic parameters. Our calculated results of Pugh's ratio and Poisson's ratio of both halides recommended the quality of ductility. In addition, calculations regarding electronic and optical properties are obtained by using GGA + U in-order-to deliberating the accurate band gap. The required indirect band gaps for opto-electronic applications are calculated as 0.1 eV/0.88 eV for (CH3NH3)2AgSb/BiCl6. Interestingly, significant absorption coefficients for both halides endorse that these are appropriate opto-electronic devices in near-visible and infra-red regions. |
| first_indexed | 2024-12-18T11:17:25Z |
| format | Article |
| id | doaj.art-e4f950872d2f48cb819e728698186bde |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-12-18T11:17:25Z |
| publishDate | 2022-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-e4f950872d2f48cb819e728698186bde2022-12-21T21:09:54ZengElsevierJournal of Materials Research and Technology2238-78542022-03-0117649657Ab-initio method to investigate organic halide based double perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for opto-electronic applicationsSaba Maqsood0Altaf Ur Rahman1M. Nawaz2M. Ashfaq Ahmad3Mumtaz Manzoor4N.A. Noor5Shaimaa A.M. Abdelmohsen6Centre for Advanced Studies in Physics (CASP), GC University, Lahore, 54000, PakistanDepartment of Physics, RIPHAH International University, Lahore Campus, PakistanCentre for Advanced Studies in Physics (CASP), GC University, Lahore, 54000, PakistanDepartment of Physics, COMSATS University Islamabad, Lahore Campus, PakistanDepartment of Physics, RIPHAH International University, Lahore Campus, PakistanDepartment of Physics, RIPHAH International University, Lahore Campus, Pakistan; Corresponding author.Physics Department, Faculty of Science, Princess Nourah bint Abdulrahman University, Riyadh 84428, Saudi ArabiaThe primary basis of renewable energy is transformation of light energy in the form of electrical energy that highly analyzed in past decade. By using Quantum espresso codethat based density functional theory, we have elucidated mechanical, electronic and optical properties of organic (CH3NH3)2AgMBr6 (M = Sb, Bi) halides. In order to treat exchange-correlation functional, we employed PBE generalized gradient approximations (GGA) to execute the mechanical and opto-electronic parameters. Our calculated results of Pugh's ratio and Poisson's ratio of both halides recommended the quality of ductility. In addition, calculations regarding electronic and optical properties are obtained by using GGA + U in-order-to deliberating the accurate band gap. The required indirect band gaps for opto-electronic applications are calculated as 0.1 eV/0.88 eV for (CH3NH3)2AgSb/BiCl6. Interestingly, significant absorption coefficients for both halides endorse that these are appropriate opto-electronic devices in near-visible and infra-red regions.http://www.sciencedirect.com/science/article/pii/S2238785421015830Organic double perovskitesAb-initio simulationsElastic parametersElectronic propertiesOpto-electronic applications |
| spellingShingle | Saba Maqsood Altaf Ur Rahman M. Nawaz M. Ashfaq Ahmad Mumtaz Manzoor N.A. Noor Shaimaa A.M. Abdelmohsen Ab-initio method to investigate organic halide based double perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for opto-electronic applications Journal of Materials Research and Technology Organic double perovskites Ab-initio simulations Elastic parameters Electronic properties Opto-electronic applications |
| title | Ab-initio method to investigate organic halide based double perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for opto-electronic applications |
| title_full | Ab-initio method to investigate organic halide based double perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for opto-electronic applications |
| title_fullStr | Ab-initio method to investigate organic halide based double perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for opto-electronic applications |
| title_full_unstemmed | Ab-initio method to investigate organic halide based double perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for opto-electronic applications |
| title_short | Ab-initio method to investigate organic halide based double perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for opto-electronic applications |
| title_sort | ab initio method to investigate organic halide based double perovskites ch3nh3 2agmbr6 m sb bi for opto electronic applications |
| topic | Organic double perovskites Ab-initio simulations Elastic parameters Electronic properties Opto-electronic applications |
| url | http://www.sciencedirect.com/science/article/pii/S2238785421015830 |
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