Spectral Characteristics of Passivated CdTe Quantum Dots with Coordinate-Dependent Parameters
DOI:
https://doi.org/10.15407/ujpe68.1.38Keywords:
quantum dots, coordinate-dependent effective mass, cadmium tellurideAbstract
Theoretical studies of the energy spectrum of quantum dots are often carried out using the effective mass approximation with the parameters of the calculation set by the corresponding values of the bulk material of both the dot itself and its surroundings. In this study, the effective mass is a coordinate-dependent function, and its dependence on the coordinate is determined by the atomic structure of the quantum dot, which, in turn, is calculated by the density functional method. Both an unpassivated quantum dot and one passivated with thiol-glycolic acid are considered.
References
D. Korbutiak, O. Kovalenko, S. Budzuliak, O. Melnychuk. Nanostructures of A2B6 semiconductors: Monograph (Nizhyn Mykola Gogol State University, 2020) [ISBN: 978-617-527-223-7].
Z. Pan, H. Rao, I. Mora-Ser'o, J. Bisquert, X. Zhong. Quantum dot-sensitized solar cells. Chem. Soc. Rev. 47, 7659 (2018).
https://doi.org/10.1039/C8CS00431E
Y. Zhou, H. Zhao, D. Ma, F. Rosei. Harnessing the properties of colloidal quantum dots in luminescent solar concentrators. Chem. Soc. Rev. 47, 5866 (2018).
https://doi.org/10.1039/C7CS00701A
H. Zhao, F. Rosei. Colloidal Quantum dots for solar technologies. Chem. 3, 229 (2017).
https://doi.org/10.1016/j.chempr.2017.07.007
D. Korbutyak, O. Kovalenko, S. Budzulyak, S. Kalytchuk, I. Kupchak. Light-emitting properties of A2B6 semiconductor quantum dots. Ukr. J. Phys. Reviews 7, 48 (2012).
A. Dmytruk, I. Dmitruk, Y. Shynkarenko, R. Belosludov, A. Kasuya. ZnO nested shell magic clusters as tetrapod nuclei. RSC Adv. 7, 21933 (2017).
https://doi.org/10.1039/C7RA01610G
N.V. Bondar, M.S. Brodyn, N.A. Matveevskaya, T.G. Beynik. Efficient and sub-nanosecond resonance energy transfer in close-packed films of ZnSe quantum dots by steadystate and time-resolved spectroscopy. Superlattices and Microstructures 138, 106382 (2020).
https://doi.org/10.1016/j.spmi.2019.106382
A.E. Raevskaya, O.L. Stroyuk, D.I. Solonenko, V.M. Dzhagan, D. Lehmann, S.Y. Kuchmiy, V.F. Plyusnin, D.R.T. Zahn. Synthesis and luminescent properties of ultrasmall colloidal CdS nanoparticles stabilized by Cd(II) complexes with ammonia and mercaptoacetate. J. Nanopart. Res. 16, 2650 (2014).
https://doi.org/10.1007/s11051-014-2650-5
N. Reilly, M. Wehrung, R.A. O'Dell, L. Sun. Ultrasmall colloidal PbS quantum dots. Mater. Chem. Phys. 147, 1 (2014).
https://doi.org/10.1016/j.matchemphys.2014.04.026
F. Cheng, M. Yu, L. Jia, Q. Tian, J. Zhang, B. Kim, X. Zhao. Ultra-small PbSe quantum dots synthesis by chemical nucleation controlling. J. Wuhan University of Technology-Mater. Sci. Ed. 36, 478 (2021).
https://doi.org/10.1007/s11595-021-2433-7
B. Talluri, E. Prasad, T. Thomas. Ultra-small (r < 2 nm), stable (>1 year) copper oxide quantum dots with wide band gap. Superlattices and Microstructures 113, 600 (2018).
https://doi.org/10.1016/j.spmi.2017.11.044
M. Valakh, V. Dzhagan, A. Raevskaya, S. Kuchmiy. Optical investigations of ultra-small colloidal nanoparticles and heteronanoparticles based on II-VI semiconductors. Ukr. J. Phys. 56, 1080 (2022).
A.L. Rogach, A. Kornowski, M. Gao, A. Eychm¨uller, H. Weller. Synthesis and characterization of a size series of extremely small thiol-stabilized CdSe nanocrystals. J. Phys. Chem. B 103, 3065 (1999).
https://doi.org/10.1021/jp984833b
T. Takagahara. Effects of dielectric confinement and electron-hole exchange interaction on excitonic states in semiconductor quantum dots. Phys. Rev. B 47, 4569 (1993).
https://doi.org/10.1103/PhysRevB.47.4569
I.M. Kupchak, Y.V. Kryuchenko, D.V. Korbutyak, A.V. Sachenko, E.B. Kaganovich, E.G. Manoilov, E.V. Begun. Exciton states and photoluminescence of silicon and germanium nanocrystals in an Al2O3 matrix. Semiconductors 42, 1194 (2008).
https://doi.org/10.1134/S1063782608100096
R. Arraoui, A. Sali, A. Ed-Dahmouny, M. Jaouane, A. Fakkahi. Polaronic mass and non-parabolicity effects on the photoionization cross section of an impurity in a double quantum dot. Superlattices and Microstructures 159, 107049 (2021).
https://doi.org/10.1016/j.spmi.2021.107049
F. Long, W.E. Hagston, P. Harrison, T. Stirner. The structural dependence of the effective mass and Luttinger parameters in semiconductor quantum wells. J. Appl. Phys. 82, 3414 (1997).
https://doi.org/10.1063/1.365657
S.K. Bhattacharya, A. Kshirsagar. Ab initio calculations of structural and electronic properties of CdTe clusters. Phys. Rev. B 75, 035402 (2007).
https://doi.org/10.1103/PhysRevB.75.035402
M.M. Sigalas, E.N. Koukaras, A.D. Zdetsis. Size dependence of the structural, electronic, and optical properties of (CdSe) n, n = 6-60, nanocrystals. RSC Advances 4, 14613 (2014).
https://doi.org/10.1039/C4RA00966E
P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 98, 11623 (1994).
https://doi.org/10.1021/j100096a001
W.R. Wadt, P.J. Hay. Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. J. Chem. Phys. 82, 284 (1985).
https://doi.org/10.1063/1.448800
M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su et al. General atomic and molecular electronic structure system. J. Computational Chem. 14, 1347 (1993).
https://doi.org/10.1002/jcc.540141112
P. Giannozzi, O. Baseggio, P. Bonf'a, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. Ferrari Ruffino et al. Quantum ESPRESSO toward the exascale. J. Chem. Phys. 152, 154105 (2020).
https://doi.org/10.1063/5.0005082
J.D. Pack, H.J. Monkhorst. "Special points for Brillouinzone integrations" - a reply. Phys. Rev. B 16, 1748 (1977).
https://doi.org/10.1103/PhysRevB.16.1748
M. Methfessel, A.T. Paxton. High-precision sampling for Brillouin-zone integration in metals. Phys. Rev. B 40, 3616 (1989).
https://doi.org/10.1103/PhysRevB.40.3616
A. Puzder, A. J. Williamson, F. Gygi, G. Galli. Self-healing of CdSe nanocrystals: first-principles calculations. Phys. Revi. Lett. 92, 1 (2004).
https://doi.org/10.1103/PhysRevLett.92.217401
A. Keshavarz, N. Zamani. Optical properties of spherical quantum dot with position-dependent effective mass. Superlattices and Microstructures 58, 191 (2013).
https://doi.org/10.1016/j.spmi.2013.03.014
H. Sari, E. Kasapoglu, S. Sakiroglu, I. S¨okmen, C.A. Duque. Effect of position-dependent effective mass on donor impurity-and exciton-related electronic and optical properties of 2D Gaussian quantum dots. Europ. Phys. J. Plus 137, 341 (2022).
https://doi.org/10.1140/epjp/s13360-022-02491-3
J.-M. L'evy-Leblond. Position-dependent effective mass and Galilean invariance. Phys. Rev. A 52, 1845 (1995).
https://doi.org/10.1103/PhysRevA.52.1845
M. Sebawe Abdalla, H. Eleuch. Exact solutions of the position-dependent-effective mass Schr¨odinger equation. AIP Advances 6, 055011 (2016).
Downloads
Published
How to Cite
Issue
Section
License
Copyright Agreement
License to Publish the Paper
Kyiv, Ukraine
The corresponding author and the co-authors (hereon referred to as the Author(s)) of the paper being submitted to the Ukrainian Journal of Physics (hereon referred to as the Paper) from one side and the Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine, represented by its Director (hereon referred to as the Publisher) from the other side have come to the following Agreement:
1. Subject of the Agreement.
The Author(s) grant(s) the Publisher the free non-exclusive right to use the Paper (of scientific, technical, or any other content) according to the terms and conditions defined by this Agreement.
2. The ways of using the Paper.
2.1. The Author(s) grant(s) the Publisher the right to use the Paper as follows.
2.1.1. To publish the Paper in the Ukrainian Journal of Physics (hereon referred to as the Journal) in original language and translated into English (the copy of the Paper approved by the Author(s) and the Publisher and accepted for publication is a constitutive part of this License Agreement).
2.1.2. To edit, adapt, and correct the Paper by approval of the Author(s).
2.1.3. To translate the Paper in the case when the Paper is written in a language different from that adopted in the Journal.
2.2. If the Author(s) has(ve) an intent to use the Paper in any other way, e.g., to publish the translated version of the Paper (except for the case defined by Section 2.1.3 of this Agreement), to post the full Paper or any its part on the web, to publish the Paper in any other editions, to include the Paper or any its part in other collections, anthologies, encyclopaedias, etc., the Author(s) should get a written permission from the Publisher.
3. License territory.
The Author(s) grant(s) the Publisher the right to use the Paper as regulated by sections 2.1.1–2.1.3 of this Agreement on the territory of Ukraine and to distribute the Paper as indispensable part of the Journal on the territory of Ukraine and other countries by means of subscription, sales, and free transfer to a third party.
4. Duration.
4.1. This Agreement is valid starting from the date of signature and acts for the entire period of the existence of the Journal.
5. Loyalty.
5.1. The Author(s) warrant(s) the Publisher that:
– he/she is the true author (co-author) of the Paper;
– copyright on the Paper was not transferred to any other party;
– the Paper has never been published before and will not be published in any other media before it is published by the Publisher (see also section 2.2);
– the Author(s) do(es) not violate any intellectual property right of other parties. If the Paper includes some materials of other parties, except for citations whose length is regulated by the scientific, informational, or critical character of the Paper, the use of such materials is in compliance with the regulations of the international law and the law of Ukraine.
6. Requisites and signatures of the Parties.
Publisher: Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine.
Address: Ukraine, Kyiv, Metrolohichna Str. 14-b.
Author: Electronic signature on behalf and with endorsement of all co-authors.