Elastic and thermodynamic properties of zincblende CdSe nanocrystals
Vol. 132 No. 1A (2023), Original Article
Vol. 132 No. 1A (2023)

Elastic and thermodynamic properties of zincblende CdSe nanocrystals

Original Article
https://doi.org/10.26459/hueunijns.v132i1A.6955
Published 2023-03-31
Tran Thanh Thuan
Department of Physics, University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
Lam Thi Bich Tran
Gia Lai Junior College of Education , Vietnam
Nguyen Minh Hoa*
University of Medicine and Pharmacy, Hue University, 6 Ngo Quyen St., Hue, Vietnam
http://orcid.org/0000-0002-8257-6032
PDF (Vietnamese)

Keywords

nanocrystals
CdSe
thermodynamic
DFT
NC

How to Cite

1.
Trần TT, Lâm TBT, Nguyễn MH. Elastic and thermodynamic properties of zincblende CdSe nanocrystals. hueuni-jns [Internet]. 2023Mar.31 [cited 2024Nov.23];132(1A):49-54. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/6955
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Abstract

The elastic and thermodynamic of zincblende CdSe nano crystals have been investigated by first-principles calculations based on density functional theory (DFT). The type of CdSe structure was optimized from the experimental parameter values. The mechanic characterization was determined based on the computed values of independent elastic constants C11, C12, and C44. The temperature dependence of a series of thermodynamic properties functions such as free energy, entropy, enthalpy, and heat capacity are calculated and analyzed in detail.

https://doi.org/10.26459/hueunijns.v132i1A.6955
PDF (Vietnamese)

References

  1. Yu J, Chen R. Optical properties and applications of two-dimensional CdSe nanoplatelets. InfoMat. 2020;2(5):905-27.
  2. Handique KC, Siboh D, Nanung Y, Barman B, Kalita PK, Roknuzzaman M, et al. Highly Luminescent Colloidal Nanoplates of Perovskite Cesium Lead Halide and Their Oriented Assemblies. J Am Chem Soc. 2019;6(3):25517-24.
  3. Wang B, Liu L, Zhang Y, Deng Y, Dong A. A novel strategy for boosting the photoluminescence quantum efficiency of CdSe nanocrystals at room temperature. Chinese Chem Lett. 2020;31(1):295-8.
  4. Mezrag F, Bouarissaa N. Pseudopotential study of CdTe quantum dots: Electronic and optical properties. Mater Res. 2019;22(3).
  5. He X, Li C, Wu L, Hao X, Zhang J, Feng L, et al. First-principles investigation on the electronic structures of CdSexS1−x and simulation of CdTe solar cell with a CdSexS1−x window layer by SCAPS . RSC Adv. 2022;12(34):22188-96.
  6. Rathee N, Jaggi N. Time controlled growth of CdSe QDs for applications in white light emitting diodes. Vacuum. 2019;169:108910.
  7. Garrett MD, Dukes AD, McBride JR, Smith NJ, Pennycook SJ, Rosenthal SJ. Band edge recombination in CdSe, CdS and CdSxSe1-x alloy nanocrystals observed by ultrafast fluorescence upconversion: The effect of surface trap states. J Phys Chem C. 2008;112(33):12736-46.
  8. Lahewil ASZ, Al-Douri Y, Hashim U, Ahmed NM. Structural, analysis and optical studies of cadmium sulfide nanostructured. Procedia Eng. 2013;53:217-24.
  9. Handique KC, Siboh D, Nanung Y, Barman B, Kalita PK. Effect of temperature on the optical properties of chemically synthesized CdSe nanostructures. Materials Today: Proceedings. 2021;46:6312-7.
  10. Guo L, Zhang S, Feng W, Hu G, Li W. A first-principles study on the structural, elastic, electronic, optical, lattice dynamical, and thermodynamic properties of zinc-blende CdX (X = S, Se, and Te). J Alloys Compd. 2013;579:583-93.
  11. Il’chuk GA, Petrus’ RY, Kashuba AI, Semkiv IV, Zmiiovs’ka EO. Peculiarities of the Optical and Energy Properties of Thin CdSe Films. Opt Spectrosc. 2020;128(1):49-56.
  12. Ouendadji S, Ghemid S, Meradji H, Hassan FEH. Theoretical study of structural, electronic, and thermal properties of CdS, CdSe and CdTe compounds. Comput Mater Sci. 2011;50(4):1460-6.
  13. Farsinia F, Dehestani M, Molaei M. Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations. Structural Chemistry. 2020;31(2):701-8.
  14. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1996;77(18):3865-8.
  15. Monkhorst HJ, Pack JD. Special points for Brillouin-zone integrations. Phys Rev B. 1976; 13(12):5188-92.
  16. Thi LA, Tan MM, Tung DH, Tam DQ, Hoa NM. Cadmium selenium nanocrystal: first-principles insight into the structural, electronic, and optical properties. J Korean Phys Soc. 2022;80(9):910-3.
  17. Benyettou S, Saib S, Bouarissa N. Elastic, lattice dynamical and thermal properties of zinc-blende CdSexTe1-x ternary alloys. Chem Phys. 2015;457:147-51.
  18. Deligoz E, Colakoglu K, Ciftci Y. Elastic, electronic, and lattice dynamical properties of CdS, CdSe, and CdTe. Phys B Condens Matter. 2006;373(1):124-30.
  19. Westbrook JH, Westbrook JH. Basic mechanical properties and lattice defects of intermetallic compounds. 2002;284
  20. Pugh SF. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. London, Edinburgh, Dublin Philos Mag J Sci. 1954;45(367):823-43.
  21. Hill R. The Elastic Behaviour of a Crystalline Aggregate. Proceedings of the Physical Society Section A. 1952;65(5):349.
  22. Lee C, Gonze X. Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO2 α-quartz and stishovite. Phys Rev B. 1995;51(13):8610-3.
  23. Debye P. Zur Theorie der spezifischen Wärmen. Ann Phys. 1912;344(14):789-839.
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