Investigation of Indium Trihydride Molecule and Its Clusters Using Density Functional Theory for Semiconductor Application

B. Karthikeyana, K. Sakthirajb, P. Senthilkumarc aDepartment of Physics, Mepco Schlenk Engineering College, Sivakasi 626 005, India bDepartment of Physics, Kamaraj College of Engineering and Technology, Virudhunagar 626 001, India cDepartment of Chemical Engineering, Sri Sivasubramaniya Nadar College of Engineering, Kalavakkam 603 110, India

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It is widely known that few metal hydrides are potential candidates as atom sources for organo-metallic vapor phase epitaxial growth of III-V semiconductor layers. For such an application, it is important to know the structure, bond lengths, bond angles and other molecular properties of metal hydrides such as BHn, AlHn, GaHn, AsHn, InHn and SbHn. In this view of semiconductor application, indium trihydride clusters (InH3)n=1-3 have been chosen in the present study and clusters of InH3 molecules, i.e., InH3, In2H6 and In3H9, have been investigated using density functional theory in conjunction with the B3LYP-LANL2dZ basis set which is the most popular effective core potential for the computations on metal containing systems. Various parameters including zero point vibrational energy, thermal energy, specific heat, entropy, heat of formation, vibrational frequencies and their intensities, etc., were derived. The infrared spectral features of indane (InH3), diindane (In2H6) and triindane (In3H9) were compared with the already reported set of data. It was predicted based on the results obtained in the present study that the stability of the In3H9 molecule was possible, since no imaginary frequencies in the IR spectra and favourable heats of formation were obtained. The results obtained in the present study gave a new perspective of the (InH3)n=1,2,3 material.

DOI:10.12693/APhysPolA.139.14 topics: indium trihydride, DFT analysis, geometry, IR spectra