The Investigation of the Cadmium Effect on Properties of ZnCdO Alloys Using Zn_{36-x}Cd_{x}O_{36} Clusters

• Authors: L. Ovsiannikova
• Languages of publication: EN

Abstracts

EN

The structural, cohesive, and electronic properties of a fullerene-like Zn_{n-x}Cd_{x}O_{n} (n=36) clusters have been investigated within the framework of the electron density hybride functional method (B3LYP) with a set of 3-21G(d) split valence basis functions. These clusters are used as a model in an investigation of the change in the band-gap width in the case of the substitution of Zn atoms by Cd atoms in the ZnO matrix in ZnCdO ternary structures. The presented investigations showed that a substitution of Zn atom to Cd (5.5, 11, 16.7, 22 and 33 at.% Cd) leads to reduction of cluster stability and monotonous decrease of energy gap (0.145, 0.259, 0.354, 0.436, 0.586 eV, accordingly).

Keywords

EN

73.22.-f; 78.55.Et; 81.05.Dz; 81.07.Bc

Discipline

• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 78.55.Et: II-VI semiconductors
• 81.05.Dz: II-VI semiconductors
• 81.07.Bc: Nanocrystalline materials

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 5
• Pages: 1090-1092

Dates

published

2014-11

Contributors

author

L. Ovsiannikova

• Frantsevich Institute for Problems of Material Science, NASU, Kiev, Ukraine

References

• [1] L. Spanhel, M.A. Anderson, J. Am. Chem. Soc. 113, 2826 (1991), doi: 10.1021/ja00008a004
• [2] G.V. Lashkarev, V.A. Karpyna, V.I. Lazorenko, A.I. Ievtushenko, I.I. Shtepliuk, V.D. Khranovskyy, Low Temp. Phys. 37, 226 (2011), doi: 10.1063/1.3574502
• [3] A. Zaoui, M. Zaoui, S. Kacimi, A. Boukortt, B. Bouhafs, Mater. Chem. Phys. 120, 98 (2010), doi: 10.1016/j.matchemphys.2009.10.027
• [4] I. Shtepliuk, G. Lashkarev, O. Khyzhun, B. Kowalski, A. Reszka, V. Khomyak, V. Lazorenko, I. Timofeeva, Acta Phys. Pol. A 120, 914 (2011) http://przyrbwn.icm.edu.pl/APP/PDF/120/a120z5p27.pdf
• [5] L.I. Ovsiannikova, Acta Phys. Pol. A 122, 1062 (2012) http://przyrbwn.icm.edu.pl/APP/PDF/122/a122z6p26.pdf
• [6] L.I. Ovsiannikova, Acta Phys. Pol. A 124, 862 (2013), doi: 10.12693/APhysPolA.124.862
• [7] Z. Zhu, A. Chutia, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. Del Caprio, A. Miyamoto, Jpn. J. Appl. Phys. 47, 2999 (2008), doi: 10.1143/JJAP.47.2999
• [8] 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.J. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993), doi: 10.1002/jcc.540141112
• [9] S. Portmann, H.-P. Lüthi, Chimia 54, 766 (2000)
• [10] I.I. Shtepliuk, V. Khranovskyy, G. Lashkarev, V. Khomyak, V. Lazorenko, A. Ievtushenko, M. Syvajarvi, V. Jokubavicius, R. Yakimova, Solid-State Electron. 81, 72 (2013), doi: 10.1016/j.sse.2013.01.015

Identifiers

DOI

10.12693/APhysPolA.126.1090