Debnarayan Jana

Bio: Debnarayan Jana is an academic researcher from University of Calcutta. The author has contributed to research in topics: Graphene & Density functional theory. The author has an hindex of 23, co-authored 127 publications receiving 2328 citations. Previous affiliations of Debnarayan Jana include National Taiwan University.

Optical properties of transition metal atom adsorbed graphene: A density functional theoretical calculation

Abstract: Electronic and optical properties of 3d-transition metal adsorbed graphene system, theoretically studied in the framework of density functional theory, reveals significant modification compared to the pristine system. Due to adsorption of transition metal, the emergence of closely separated electronic bands leads to substantial amount of low energy optical absorption below 2.0 eV photon energy. Very significant enhancement of static dielectric constant and large value of reflectivity in the low optical energy regime has been identified for different adsorbed systems. In the different 3d-transition metal adsorbed systems, particularly up to the half filled d-shell transition metal atom, pronounced emergence of optical absorption line in the deep ultraviolet regime beyond 30.0 eV photon energy is observed.

First-principles calculation of the electronic and optical properties of a new two-dimensional carbon allotrope: tetra-penta-octagonal graphene.

Abstract: A novel sp2 hybridized planar 2D carbon allotrope consisting of tetra, penta and octagonal (TPO) rings is proposed in this work. Its thermodynamic stability is confirmed by molecular dynamics in the canonical ensemble at 600 K and the analysis shows that it can also remain stable at 1000 K. The mechanical stability of this material has been estimated by the Born-Huang criterion. Its in-plane stiffness constants are found to be 85% of that of graphene ensuring its high strength quality. The investigation of the electronic properties reveals that the material is metallic in nature with a Dirac cone at 3.7 eV above its Fermi level at an asymmetric position in the conduction band. The study of its optical property for parallel and perpendicular polarization yields the absence of any plasma frequency. Besides, its absorption is mostly spread within 10-20 eV. Further electrical transport study shows negative differential resistance (NDR) above 3.5 V for one nano device. Nano ribbons made out of a TPO-graphene sheet exhibit metallic character. When the porous sheet of TPO-graphene is exposed to Li and S atoms, it is found that the Li atoms pass through the pores unlike the S atoms owing to the less barrier energy compared to S atoms. Substitutional doping with boron and nitrogen at different sites of TPO-graphene showed splitting of the Dirac feature. Also suitable B and N doping brings about semiconducting properties with tunability in band gap with a maximum band gap of 1.09 eV for an isoelectronic structure. All these theoretical predictions might trigger further new avenues involving this novel TPO graphene.

TPDH-graphene: A new two dimensional metallic carbon with NDR behaviour of its one dimensional derivatives

Abstract: A new two dimensional carbon allotrope TPDH-graphene (Tetra-Penta-Deca-Hexagonal-graphene) belonging to the tetragonal-pentagonal carbon ring family is proposed in this work using density-functional method. The allotrope satisfies all the conditions of structural stability. This allotrope has lower cohesive energy than many existing planar carbon allotropes. It can withstand temperature as high as 1000 K without loosing its structural integrity. However, its electronic structure reflects metallic character due to delocalised pz orbital near the Fermi level. Further, this mechanically stable elastically anisotropic structure shows directional variation of In-plane Young's modulus and Poisson's ratio. It is stronger than graphene in a particular direction. Moreover, The material can be identified by four characteristic peaks in the electron energy loss spectra within 10 eV energy. It has optical reflectance peaks in the visible range at ∼600 nm yellow colour. Interestingly, some nanoribbons of this material show semimetallic, semiconducting and metallic behaviour. Non-equilibrium Green's function method along with density-functional theory is employed to study the nanodevices made of these nanoribbons. Strong current regulation property and robust negative differential resistance effect with a peak-to-valley ratio 3.3 are observed in two nanodevices making TPDH-graphene an attractive material for use in nanoelectronics.

Bose-Einstein condensation in a gas of sodium atoms

Abstract: Bose-Einstein condensation (BEC) has been observed in a dilute gas of sodium atoms. A Bose-Einstein condensate consists of a macroscopic population of the ground state of the system, and is a coherent state of matter. In an ideal gas, this phase transition is purely quantum-statistical. The study of BEC in weakly interacting systems which can be controlled and observed with precision holds the promise of revealing new macroscopic quantum phenomena that can be understood from first principles.

Ferromagnetic materials

Abstract: In this chapter, we will restrict our attention to the ferrites and a few other closely related materials. The great interest in ferrites stems from their unique combination of a spontaneous magnetization and a high electrical resistivity. The observed magnetization results from the difference in the magnetizations of two non-equivalent sub-lattices of the magnetic ions in the crystal structure. Materials of this type should strictly be designated as “ferrimagnetic” and in some respects are more closely related to anti-ferromagnetic substances than they are to ferromagnetics in which the magnetization results from the parallel alignment of all the magnetic moments present. We shall not adhere to this special nomenclature except to emphasize effects, which are due to the existence of the sub-lattices.

Intrinsic ripples in graphene

Abstract: The stability of two-dimensional (2D) layers and membranes is subject of a long standing theoretical debate. According to the so called Mermin-Wagner theorem, long wavelength fluctuations destroy the long-range order for 2D crystals. Similarly, 2D membranes embedded in a 3D space have a tendency to be crumpled. These dangerous fluctuations can, however, be suppressed by anharmonic coupling between bending and stretching modes making that a two-dimensional membrane can exist but should present strong height fluctuations. The discovery of graphene, the first truly 2D crystal and the recent experimental observation of ripples in freely hanging graphene makes these issues especially important. Beside the academic interest, understanding the mechanisms of stability of graphene is crucial for understanding electronic transport in this material that is attracting so much interest for its unusual Dirac spectrum and electronic properties. Here we address the nature of these height fluctuations by means of straightforward atomistic Monte Carlo simulations based on a very accurate many-body interatomic potential for carbon. We find that ripples spontaneously appear due to thermal fluctuations with a size distribution peaked around 70 \AA which is compatible with experimental findings (50-100 \AA) but not with the current understanding of stability of flexible membranes. This unexpected result seems to be due to the multiplicity of chemical bonding in carbon.