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A DFT study on the structural and electronic properties of ZnTe nanoclusters

Published online by Cambridge University Press:  11 June 2013

S. Sriram ,
R. Chandiramouli ,
D. Balamurugan  and
A. Thayumanvan
S. Sriram
Affiliation:
School of Electrical & Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur 613401, India PG and Research Department of Physics, AVVM Sri Pushpam College, Poondi, Thanjavur 613502, Tamilnadu, India
R. Chandiramouli*
Affiliation:
School of Electrical & Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur 613401, India
D. Balamurugan
Affiliation:
School of Electrical & Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur 613401, India
A. Thayumanvan
Affiliation:
PG and Research Department of Physics, AVVM Sri Pushpam College, Poondi, Thanjavur 613502, Tamilnadu, India
*
ae-mail: rcmoulii@gmail.com
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Abstract

Linear, ring and 3D structures of (ZnTe)n clusters for n = 2–6 are completely optimized using B3LYP/LanL2DZ basis set. The stability, dipole moment and point group for linear, ring and 3D structures are studied. The stability of the clusters is found to increase with the increase in the cluster size. The dipole moment of the cluster depends upon the asymmetry of the atoms in the structure. The HOMO-LUMO gap, electron affinity, ionization potential and stability factor of different isomers for these different structures are also compared and studied. From the observed studies it is found that the electronic and chemical properties are influenced by the electron affinity and HOMO-LUMO gap. The calculated parameters and the results of different structures will provide clear information to fabricate a new material that has commercial importance in the thin film solar cells and optoelectronic devices.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 62 , Issue 3 , June 2013 , 30101
Copyright
© EDP Sciences, 2013

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References

Aquili, A.K.S., Ali, Z., Maqsood, A., Appl. Surf. Sci. 167, 1 (2000)CrossRef
Raju, K.N., Vijayalakshmi, R.P., Vanugopal, R., Reddy, D.R., Reddy, B.K., Mater. Lett. 13, 336 (1992)CrossRef
Wang, W., Xia, G., Zheng, J., Feng, L., Hao, R., J. Mater. Sci. Mater. Electron. 18, 427 (2007)CrossRef
Arico, A.S., Silvestro, D., Antonucci, P.L., Giordano, N., Antonucci, V., Adv. Perform. Mater. 4, 115 (1997)CrossRef
Wang, W., Lin, A., Phillips, J.D., J. Electron. Mater. 37, 1044 (2008)CrossRef
Konagai, M., Kobayashi, M., Kimura, R., Takahashi, K., J. Cryst. Growth 86, 290 (1988)CrossRef
Cingolani, A., Ferrara, M., Lugara, M., Solid State Commun. 38, 819 (1981)CrossRef
Ueta, A., Hommel, D., Phys. Status Solidi A 192, 177 (2002)3.0.CO;2-8>CrossRef
Ota, T., Moriizumi, T., Takahashi, K., Solid-State Electron. 15, 725 (1972)CrossRef
Wu, X., Sol. Energy 77, 803 (2004)CrossRef
Siegel, P. H., IEEE trans. Microwave Theor. Tech. 50, 910 (2002)CrossRef
Li, S., Jiang, Y., Wu, D., Wang, B., Zhang, Y., Li, J., Liu, X., Zhong, H., Chen, L., Jie, J., Appl. Phys. A 102, 469 (2011)CrossRef
Gunshor, R.L., Kolodziejski, L.A., Otsuka, N., Datta, S., Surf. Sci. 17, 1 (1986)
Gessert, T.A., Mason, A.R., Reedy, R.C., Matson, R., Coutts, T.J., Sheldon, P., J. Electron. Mater. 24, 1443 (1995)CrossRef
Dumont, H., Svob, L., Ballutaud, D., Gorochov, O., J. Electron. Mater. 23, 239 (1994)CrossRef
Bhumia, S., Bhattacharya, P., Bose, D.N., Mater. Lett. 27, 307 (1996)CrossRef
Murali, K.R., Ziaudeen, M., Jayaprakash, N., J. Mater. Sci. 41, 1887 (2006)CrossRef
Bedi, R.K., Athwal, I.S., Singh, J.P., Clean and Safe Energy Forever, Netherlands 1, 237 (1990)CrossRef
Kale, S.S., Mane, R.S., Pathan, H.M., Shaikh, A.V., Joo, O., Han, S., Appl. Surf. Sci. 253, 4335 (2007)CrossRef
Dua, J., Xub, L., Zoua, G., Chai, L., Qian, Y., J. Cryst. Growth 291, 183 (2006)CrossRef
Liu, Y., Zhang, X., Liu, R., Yang, R., Liu, C., Cai, Q., J. Solid State Chem. 184, 684 (2011)CrossRef
Cao, Y.L., Liu, Z.T., Chen, L.M., Tang, Y.B., Luo, L.B., Jie, J.S., Zhang, W.J., Lee, S.T., Lee, C.S., Opt. Express 19, 6100 (2011)CrossRef
Chao, H.Y., Cheng, J.H., Lu, J.Y., Chang, Y.H., Cheng, C.L., Chen, Y.F., Superlattices Microstruct. 47, 160 (2010)CrossRef
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A. Jr., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle, E.S., Pople, J.A., Gaussian, Inc., Pittsburgh PA, 1998
Srinivasaraghavan, R., Chandiramouli, R., Jeyaprakash, B.G., Seshadri, S., Spectrochim. Acta, Part A 102, 242 (2013)CrossRef
Timoshkin, A. Yu., Russ. J. Inorg. Chem. 54, 86 (2009)CrossRef
Kuang, X.J., Wang, X.Q., Liu, G.B., Eur. Phys. J. Appl. Phys. 60, 31301 (2012)CrossRef
O’Boyle, N.M., Tenderholt, A.L., Langner, K.M., J. Comp. Chem. 29, 839 (2008)CrossRef
Xu, S.H., Wang, C.L., Cui, Y.P., J. Mol. Struct. 938, 133 (2009)CrossRef
Arivazhagan, M., Jeyavijayan, S., Spectrochim. Acta, Part A 79, 376 (2011)CrossRef
John Xavier, R., Gobinath, E., Spectrochim. Acta, Part A 97, 215 (2012)CrossRef
Zhang, B.H., Guo, F.Q., Wang, W., J. Nanomater. 2012, 293041 (2012)
Chen, H.-X., JAMS 2, 262 (2011)CrossRef
Dwivedi, A., Misra, N., JAMS 3, 297 (2012)CrossRef
Misra, N., Dwivedi, A., Pandey, A.K., JAMS 3, 187 (2012)CrossRef
Zhan, C.G., Nichols, J.A., Dixon, D.A., J. Phys. Chem. A 107, 4184 (2003)CrossRef
Bandyopadhyay, D., J. Mol. Model. 18, 237 (2012)