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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Inorganic Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT,Oligoselenophene,Fullerene,Hetro-junction solar cell
- چکیده:
- چکیده انگلیسی: To model the active layer in the hetero-junction solar cells, the C60, C70, PC60BM, PCBDAN fullerenes as acceptor, and (OS)n=1) oligoselenophenes as donor were considered. The (OS)n=14/C60, (OS)n=14/C70, (OS)n=14/PC60BM, and (OS)n=14/PCBDAN blends as a model of the active layer in the BHJ solar cell were chosen, and the optoelectronic properties were studied. The calculated efficiency of these complexes based on the Scharber diagram is 8%, 8.2%, 9.3%, and 9.7%, respectively. These results indicate that the (OS)n=14/PCBDAN blend is a favorable candidate as solar cell than that of the other blends. In order to investigate the effect of the chain length of oligomers on the solar cell properties, the optoelectronic properties of (OS)n=12/C60 blend was also studied. The electronic and optical properties and the calculated efficiency values of (OS)n=12/C60 and (OS)n=14/C60 (7.7% and 8% respectively) show that the (OS)n=14/C60 complex is more suitable candidate than the (OS)n=12/C60 complex for modeling the active layer in the BHJ solar cells.
- انتشار مقاله: 29-03-1399
- نویسندگان: Zabiollah Mahdavifar,Samira Tajdinan,Ehsan Shakerzadeh
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT calculations,Carborane,Nonlinear optical (NLO),First hyperpolarizability
- چکیده:
- چکیده انگلیسی: Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations were employed to investigate the electronic and nonlinear optical properties of some substituted C2Bn −2Hn (n = 14 −17) carboranes. Li, Na, K, F, Cl, Br are used as substituents. The carboranes substituted with alkali metal show considerably large first hyperpolarizability values than those of un-substituted ones. NLO response of the halogen-substituted systems is slightly enhanced. The well-known two-level model theory is investigated through TD-DFT approach to understand the origin of NLO response. This study indicates that alkali-metal substituted carboranes may be appropriate for nonlinear optical (NLO) applications.
- انتشار مقاله: 10-01-1399
- نویسندگان: Maryam Yousefizadeh,Ehsan Shakerzadeh,Mehrdad Bamdad
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT,B12N12,Density of state,Sensing of cyanogens,Sc-doped B12N12
- چکیده:
- چکیده انگلیسی: Adsorption of cyanogen molecule on the surface of pristine and Sc-doped B12N12 nanocage is scrutinized using at DFT calculations to investigating its potential as chemical nanosensors. The results show that cyanogen is weakly adsorbed on the pristine B12N12 and consequently its electrical properties are changed insignificantly. In order to improve the properties of the nanocage sensor, Sc doping process was investigated. The obtained results show that doping process changes electrical properties of B12N12 dramatically. Furthermore, adsorption of the cyanogen on the exterior surface of Sc-doped B12N12 proves strong physisorption with Eads equal to -73.20 kJ mol-1. UV-Vis spectra display new absorption peaks confirming sensing ability of Sc-doped B12N12 for detection of the cyanogen molecule. Desired nanosensor has short recovery time because adsorption energy of NCCNmolecule is not too large. It is expected that Sc-doped B12N12 acts as new potential nanosensor to detect toxic cyanogenmolecule.
- انتشار مقاله: 17-11-1394
- نویسندگان: Mohammad Solimannejad,Saeedeh Kamalinahad,Ehsan Shakerzadeh
- مشاهده
- جایگاه : پژوهشی
- مجله: Inorganic Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT,Oligoselenophene,Fullerene,Hetro-junction solar cell
- چکیده:
- چکیده انگلیسی: To model the active layer in the hetero-junction solar cells, the C60, C70, PC60BM, PCBDAN fullerenes as acceptor, and (OS)n=1) oligoselenophenes as donor were considered. The (OS)n=14/C60, (OS)n=14/C70, (OS)n=14/PC60BM, and (OS)n=14/PCBDAN blends as a model of the active layer in the BHJ solar cell were chosen, and the optoelectronic properties were studied. The calculated efficiency of these complexes based on the Scharber diagram is 8%, 8.2%, 9.3%, and 9.7%, respectively. These results indicate that the (OS)n=14/PCBDAN blend is a favorable candidate as solar cell than that of the other blends. In order to investigate the effect of the chain length of oligomers on the solar cell properties, the optoelectronic properties of (OS)n=12/C60 blend was also studied. The electronic and optical properties and the calculated efficiency values of (OS)n=12/C60 and (OS)n=14/C60 (7.7% and 8% respectively) show that the (OS)n=14/C60 complex is more suitable candidate than the (OS)n=12/C60 complex for modeling the active layer in the BHJ solar cells.
- انتشار مقاله: 29-03-1399
- نویسندگان: Zabiollah Mahdavifar,Samira Tajdinan,Ehsan Shakerzadeh
- مشاهده