175 citations · 1.8k across the 22 of their papers we have counts for
13 papers · 1 filter
From atomic layer to the bulk: low-temperature atomistic structure, ferroelectric and electronic properties of SnTe films
Thaneshwor P. Kaloni, Kai Chang, Brandon J. Miller +5
SnTe hosts ferroelectricity that competes with its weak non-trivial band topology: in the high-symmetry rocksalt structure--in which its intrinsic electric dipole is quenched--this…
Tuning the ferro- to para-electric transition temperature and dipole orientation of group-IV monochalcogenide monolayers
Salvador Barraza-Lopez, Thaneshwor P. Kaloni, Shiva P. Poudel +1
Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating and novel facet of two-dimensional materials with structural degeneracies. Nevertheless, a…
Exfoliation energy, quasi-particle bandstructure, and excitonic properties of selenium and tellurium atomic chains
Eesha Andharia, Thaneshwor P. Kaloni, Gregory J. Salamo +3
Effects that are not captured by the generalized-gradient density-functional theory play a prominent effect on the structural binding, and on the electronic and optical properties…
Photostrictive two-dimensional materials in the monochalcogenide family
Raad Haleoot, Charles Paillard, Mehrshad Mehboudi +3
Photostriction is predicted for SnS and SnSe monolayers, two-dimensional ferroelectrics with rectangular unit cells (the lattice vector is larger than …
Quantum spin Hall states in graphene interacting with WS or WSe
T. P. Kaloni, L. Kou, T. Frauenheim +1
In the framework of first-principles calculations, we investigate the structural and electronic properties of graphene in contact with as well as sandwiched between WS and WSe$…
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…
Band gap tunning in BN-doped graphene systems with high carrier mobility
T. P. Kaloni, R. P. Joshi, N. P. Adhikari +1
Using density functional theory, we present a comparative study of the electronic properties of BN-doped graphene monolayer, bilayer, trilayer, and multilayer systems. In addition,…
Prediction of a quantum anomalous Hall state in Co decorated silicene
T. P. Kaloni, N. Singh, U. Schwingenschlögl
Based on first-principles calculations, we demonstrate that Co decorated silicene can host a quantum anomalous Hall state. The exchange field induced by the Co atoms combined with…
Electronic properties of Mn decorated silicene on hexagonal boron nitride
T. P. Kaloni, S. Gangopadhyay, N. Singh +2
We study silicene on hexagonal boron nitride, using first principles calculations. Since hexagonal boron nitride is semiconducting, the interaction with silicene is weaker than for…
Hole doped Dirac states in silicene by biaxial tensile strain
T. P. Kaloni, Y. C. Cheng, U. Schwingenschlögl
The effects of biaxial tensile strain on the structure, electronic states, and mechanical properties of silicene are studied by ab-initio calculations. Our results show that up to…
A first principles investigated optical spectra of oxizided graphene
N. Singh, T. P. Kaloni, Udo Schwingenschlögl
The electronic and optical properties of mono, di, tri, and tetravacancies in graphene are studied in comparison to each other, using density functional theory. In addition, oxidiz…
Quasi free-standing silicene in a superlattice with hexagonal boron nitride
T. P. Kaloni, M. Tahir, U. Schwingenschlögl
We study a superlattice of silicene and hexagonal boron nitride by first principles calculations and demonstrate that the interaction between the layers of the superlattice is very…
Electronic Properties of Boron and Nitrogen doped graphene: A first principles study
Sugata Mukherjee, T. P. Kaloni
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states…