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Quantum Dots

Using density functional and time dependent density functional based quantum chemical method, we study the size and shape dependent structural, electronic and optical properties of  Group III-V, IV, IV-VI, II-VI semiconductor nanoparticles of different morphologies (wurtzite, zinc-blende and others). We also study the core/shell nanoclusters as a function of both core radius and shell thickness. These size, shape as well as composition-dependent properties of semiconductor nanoparticles, which arise from the quantum confinement effect promise new inventions with new interesting properties. We have also explored the role of surface capping ligands on electronic structure and observe tunability of electronic and optical properties.

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Representative Publications:

  • C Ghosh, S Pal, P Sarkar, T Frauenheim, "Size and composition dependent electronic and optical properties of GaxAl1−xAs and AlxGa1−xAs alloyed nanocrystals," Appl. Phys. Lett., 2009,  94, 123105.   (Link)

  • S Pal, R Sharma, B Goswami, P Sarkar, S Bhattacharyya, "A search for lowest energy structures of ZnS quantum dots: Genetic algorithm tight-binding study," J. Chem. Phys. 2009, 130, 214703.    (Link)

  • B Goswami, S Pal, C Ghosh, P Sarkar, "Structural, energetic, and mechanical properties of ZnSe nanotubes," J. Phys. Chem. C 2009, 113, 6439–6443.    (Link)

  • B Goswami, S Pal, P Sarkar, "A Theoretical Study on the Electronic Structure of ZnSe/ZnS and ZnS/ZnSe Core/Shell Nanoparticles," J. Phys. Chem. C 2008, 112, 11630–11636.    (Link)

  • S Pal, B Goswami, P Sarkar, "Size-Dependent Properties of Hollow ZnS Nanoclusters" J. Phys. Chem. C 2008, 112, 6307–6312.    (Link)

  • S Pal, B Goswami, P Sarkar, "Controlling the Shape of Nanocrystals," J. Phys. Chem. C 2007, 111,  16071–16075.    (Link)

  • C Ghosh, S Pal, B Goswami, P Sarkar, "Theoretical Study of the Electronic Structure of GaAs Nanotubes," J. Phys. Chem. C 2007, 111, 12284–12288.    (Link)

  • B Goswami, S Pal, P Sarkar, "Theoretical studies of the effect of surface passivation on structural, electronic, and optical properties of zinc selenide clusters," Phys. Rev. B, 2007, 76, 045323.    (Link)

  • S Pal, B Goswami, P Sarkar, "Theoretical Study on the Structural, Energetic, and Optical Properties of ZnS Nanotube," J. Phys. Chem. C 2007, 111, 1556–1559.    (Link)

  • B Goswami, S Pal, P Sarkar, G Seifert, M Springborg, "Theoretical study of structural, electronic, and optical properties of ZnmSen clusters," Phys. Rev. B, 2006,  73, 205312.    (Link)

  • S Pal, B Goswami, P Sarkar, "Size-dependent properties of Zn m S n clusters: A density-functional tight-binding study," J. Chem. Phys., 2005, 123, 044311.    (Link)

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