175 citations · 541 across the 6 of their papers we have counts for
6 papers
Band gap modulation in polythiophene and polypyrrole-based systems
T. P. Kaloni, G. Schreckenbach, M. S. Freund
In this paper, the structural and electronic properties of polythiophene and polyprrrole-based systems have been investigated using first-principles calculations both in periodic a…
Materials properties of out-of-plane heterostructures of MoS-WSe and WS-MoSe
Bin Amin, Thaneshwor P. Kaloni, Georg Schreckenbach +1
Based on first-principles calculations, the materials properties (structural, electronic, vibrational, and optical properties) of out-of-plane heterostructures formed from the tran…
Current developments in silicene and germanene
T. P. Kaloni, G. Schreckenbach, M. S. Freund +1
Exploration of the unusual properties of the two-dimensional materials silicene and germanene is a very active research field in recent years. This article therefore reviews the la…
Electrically Engineered Band Gap in Two-Dimensional Ge, Sn, and Pb: A First-Principles and Tight-Binding Approach
Thaneshwor P. Kaloni, Mohsen Modarresi, Muhammad Tahir +3
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric f…
The Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic Versus Molecular Calculations
T. P. Kaloni, G. Schreckenbach, M. S. Freund
Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the…
Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption
Thaneshwor P. Kaloni, Georg Schreckenbach, Michael S. Freund
Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane, methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals den…