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Charge Separation in Nano-diamonds: DFT Study

Panta, Uday
http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1594381914885325

Abstract Details

2020, Master of Science (MS), Bowling Green State University, Physics.
Semiconductor quantum dots are of remarkable interest as a versatile light-harvesting material in solar cells and a lot of other applications. Quantum dots are very tiny molecules and its efficient use in photovoltaics requires a considerable separation between holes and excited electrons so that they do not recombine to produce photons again. The research contained in this thesis investigates the use of Carbon-based quantum dots - Carbon NanoDots(CNDs) or Nanodiamonds - for charge separation to facilitate its use in photovoltaics. The electronic and optical properties of quantum dots are primarily dependent on their size due to quantum confinement. However, their properties can also be tuned by using other means. The introduction of organic ligands on the surface is one of those means. Our research primarily investigates the effect of functionalizing the CND surface with 4-ethynyl-N,N-bis(4-methoxyphenyl)aniline (MeOTPA) on its electronic and optical properties. All the calculations for electronic properties are done under the theoretical framework of Density Function Theory(DFT) using a package called Spanish Initiative for Electronic Simulations with Thousands of Atoms(SIETA). The optical properties are calculated using a Time-Dependant DFT package called Fast Absorption Simulation using TD-DFT(FAST). The results suggest that charge separation is possible in CNDs. The dependence of charge separation on the size of the quantum dot is also seen. The use of ligand also seems to sensitize CND to visible light.
Alexey Zayak, Dr (Advisor)
Haowen Xi, Dr (Committee Member)
Marco Nardone, Dr (Committee Member)
45 p.
Materials Science; Physics; Quantum Physics
Nanodiamonds; Charge Separation; DFT; Optoelectronic, Carbon Nanodots; Graphene; Graphite; Nanotubes; Diamonds; MeO-TPA; OCA

Recommended Citations

Citations

  • Panta, U. (2020). Charge Separation in Nano-diamonds: DFT Study [Master's thesis, Bowling Green State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1594381914885325

    APA Style (7th edition)

  • Panta, Uday. Charge Separation in Nano-diamonds: DFT Study. 2020. Bowling Green State University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1594381914885325.

    MLA Style (8th edition)

  • Panta, Uday. "Charge Separation in Nano-diamonds: DFT Study." Master's thesis, Bowling Green State University, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1594381914885325

    Chicago Manual of Style (17th edition)

bgsu1594381914885325
137
© 2020, all rights reserved.
This open access ETD is published by Bowling Green State University and OhioLINK.