10011674

The electronic structure calculation for the nanoclusters of AsSiTeB/SiAsBTe quaternary semiconductor alloy belonging to the III-V Group elements was performed. Motivation for this research work was to look for accurate electronic and geometric data of small nanoclusters of AsSiTeB/SiAsBTe in the gaseous form. The two clusters, one in the linear form and the other in the bent form, were studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged Gaussian 16. We have discussed the Optimized Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionization Potential, Electron Affinity, Binding Energy, Embedding Energy, Density of States (DoS) spectrum for both structures. The important findings of the predicted nanostructures are that these structures have wide band gap energy, where linear structure has band gap energy (Eg) value is 2.375 eV and bent structure (Eg) value is 2.778 eV. Therefore, these structures can be utilized as wide band gap semiconductors. These structures have high electron affinity value of 4.259 eV for the linear structure and electron affinity value of 3.387 eV for the bent structure form. It shows that electron acceptor capability is high for both forms. The widely known application of these compounds is in the light emitting diodes due to their wide band gap nature.

[1] Y. Sun et al., “Electronic transport in n-and p-type modulation doped GaxIn 1-xNyAs1-y/ GaAs quantum wells,” J. Phys. Condens. Matter, vol. 21, no. 17, 2009, doi: 10.1088/0953-8984/21/17/174210.

[2] X. Yang, M. J. Jurkovic, J. B. Heroux, and W. I. Wang, “Molecular beam epitaxial growth of InGaAsN:Sb/GaAs quantum wells for long-wavelength semiconductor lasers,” Appl. Phys. Lett., vol. 75, no. 2, pp. 178–180, 1999, doi: 10.1063/1.124311.

[3] A. Kargeti, R. Shrivastav, and T. Rasheed, “Electronic structure calculations on GaInNAs/GaNInAs nanostructures using density functional theory,” in DAE Solid State Physics Symposium 2019, 2020, doi: 10.1063/5.0016651.

[4] O. Supplie et al., “An experimental-theoretical atomic-scale study - In situ analysis of III-V on Si(100) growth for hybrid solar cells,” in 2014 IEEE 40th Photovoltaic Specialist Conference, PVSC 2014, 2014, doi: 10.1109/PVSC.2014.6925510.

[5] J. Komeno, “Metalorganic vapor phase epitaxy using organic group V precursors,” J. Cryst. Growth, vol. 145, no. 1–4, pp. 468–472, 1994, doi: 10.1016/0022-0248(94)91093-6.

[6] W. Kohn, A. D. Becke, and R. G. Parr, “Density functional theory of electronic structure,” J. Phys. Chem., 1996, doi: 10.1021/jp960669l.

[7] A. D. Becke, “A new mixing of Hartree-Fock and local density-functional theories,” J. Chem. Phys., 1993, doi: 10.1063/1.464304.

[8] M. J. Frisch et al., “Gaussian 16,” Gaussian, Inc., Wallingford CT,. 2016.

[9] Á. Nagy, “Density functional. Theory and application to atoms and molecules,” Phys. Rep., vol. 298, no. 1, pp. 1–79, 1998, doi: 10.1016/S0370-1573(97)00083-5.

[10] W. Kohn, “Density functional and density matrix method scaling linearly with the number of atoms,” Phys. Rev. Lett., 1996, doi: 10.1103/PhysRevLett.76.3168.

[11] G. Tang, R. Li, S. Kou, T. Tang, Y. Zhang, and Y. Wang, “DFT study of the effect of different metals on structures and electronic spectra of some organic-metal compounds as sensitizing dyes,” Opt. Spectrosc. (English Transl. Opt. i Spektrosk., 2014, doi: 10.1134/S0030400X14010081.

[12] S. A. Siddiqui, T. Rasheed, M. Faisal, A. K. Pandey, and S. B. Khan, “Electronic structure, nonlinear optical properties, and vibrational analysis of gemifloxacin by density functional theory,” Spectrosc. (New York), 2012, doi: 10.1155/2012/614710.

[13] S. A. Siddiqui, T. Rasheed, and A. K. Pandey, “Quantum chemical study of PtFn and PtCln (n=1-6) complexes: An investigation of superhalogen properties,” Comput. Theor. Chem., 2012, doi: 10.1016/j.comptc.2011.10.023.

[14] S. A. Siddiqui, T. Rasheed, and N. Bouarissa, “Investigation of superhalogen behaviour of RuFn (n = 1-7) clusters: Density functional theory (DFT) study,” Bull. Mater. Sci., 2013, doi: 10.1007/s12034-013-0514-8.