DFT TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno (3, 2-b) (1) benzothiophene for organic photovoltaic and solar cell applications
المؤلفون المشاركون
Bu Ras, Muhammad
Bin Jillun, Adil Tuimi
Bin Zakur, Muhammad
Msharfi, Muhammad
Jhilal, Faysal
Serein Spirau, Francoise
Sotiropoulos, Jean Marc
Bouachrine, Muhammad
المصدر
Journal of Saudi Chemical Society
العدد
المجلد 21، العدد 5 (31 يوليو/تموز 2017)، ص ص. 563-574، 12ص.
الناشر
تاريخ النشر
2017-07-31
دولة النشر
السعودية
عدد الصفحات
12
التخصصات الرئيسية
الموضوعات
الملخص EN
In this work, a theoretical study on five organic p-conjugated molecules based on thieno [3,2-b][1]benzothiophene using together quantum methods, density functional theory (DFT) and its derivative time dependent-density functional theory (TD-DFT) is reported.
Different electron side groups were introduced as a bridge to investigate their effects on the electronic structure; The HOMO, LUMO, chemical hardness (g), chemical potential (l), electronegativity (v), electrophilicity power (x), reorganization energy total (ktotal), open circuit voltage (Voc), the gap energy and NBO analysis of these compounds have been reported and discussed in this paper.
Thus, our aim is to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations, and at the same time, we are interested to make an idea on the parameters influencing the photovoltaic efficiency toward a better understanding of the structure–property relationships.
The calculated results of these compounds reveal that C4, C5, with thiophene and thienopyrazine as a bridge group respectively, can be used as a potential donor of electron in organic Bulk Heterojunction solar cells (BHJ), due to its best electronic and optical properties and good photovoltaic
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Bu Ras, Muhammad& Bin Jillun, Adil Tuimi& Bin Zakur, Muhammad& Msharfi, Muhammad& Jhilal, Faysal& Serein Spirau, Francoise…[et al.]. 2017. DFT TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno (3, 2-b) (1) benzothiophene for organic photovoltaic and solar cell applications. Journal of Saudi Chemical Society،Vol. 21, no. 5, pp.563-574.
https://search.emarefa.net/detail/BIM-781828
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Bu Ras, Muhammad…[et al.]. DFT TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno (3, 2-b) (1) benzothiophene for organic photovoltaic and solar cell applications. Journal of Saudi Chemical Society Vol. 21, no. 5 (Jul. 2017), pp.563-574.
https://search.emarefa.net/detail/BIM-781828
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Bu Ras, Muhammad& Bin Jillun, Adil Tuimi& Bin Zakur, Muhammad& Msharfi, Muhammad& Jhilal, Faysal& Serein Spirau, Francoise…[et al.]. DFT TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno (3, 2-b) (1) benzothiophene for organic photovoltaic and solar cell applications. Journal of Saudi Chemical Society. 2017. Vol. 21, no. 5, pp.563-574.
https://search.emarefa.net/detail/BIM-781828
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 573-574
رقم السجل
BIM-781828
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر