Amreen Bano

Amreen Bano
Bar Ilan University | BIU · Department of Chemistry

PhD
Advancement of Li-ion batteries using computational methods.

About

23
Publications
3,866
Reads
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122
Citations
Additional affiliations
February 2020 - February 2021
Indian Institute of Science Education and Research, Pune
Position
  • PostDoc Position
Description
  • Worked as a Postdoctoral student in a DST project with Dr. Mukul Kabir.
May 2019 - August 2019
Michigan Technological University
Position
  • Researcher
Description
  • Worked as visiting researcher at department of Physics, Michigan Tech University under the supervision of Prof. Ravi Pandey.
August 2017 - July 2019
Indian Institute of Technology Roorkee
Position
  • Researcher
Description
  • Worked as a visiting research student under the supervision of Dr. Tulika Maitra to explore the electronic and vibrational properties of two-dimensional dichalcogenide systems.
Education
February 2020 - February 2021
June 2016 - January 2020
Barkatullah University
Field of study
  • Condensed Matter Physics
July 2012 - June 2014
Barkatullah University
Field of study
  • Condensed Matter Physics

Publications

Publications (23)
Article
In this paper, we have investigated the electronic band structure, magnetic state, chemical bonding and phonon properties of intermetallic compound ScNiBi (SNB) under the effect of strain using first-principles calculations. Our results showed that at 0% strain, SNB appears to be semiconducting with 0.22 eV energy gap. As the amount of strain incre...
Article
Full-text available
A variety of theoretical and experimental works have reported several potential applications of MoS2 monolayer based heterostructures (HSs) such as light emitting diodes, photodetectors and field effect transistors etc. In the present work, we have theoretically performed as a model case study, MoS2 monolayer deposited over insulating SrTiO3 (001)...
Article
A theoretical study of electronic and optical properties of metal-halide cubic perovskite, \(\hbox {CsPbI}_3\), is presented, using first-principles calculations with plane-wave pseudopotential method as implemented in the PWSCF code. In this approach, local density approximation (LDA) is used for exchange-correlation potential. A strong ionic bond...
Conference Paper
Electronic band structure and effect of temperature on the thermal properties of monolayer MoS2 have been investigated in the present work. The electronic structure calculations are performed using plane wave pseudopotential method based on density functional theory in the monolayer-MoS2, the band gap of 1.64 eV was found to be direct at K-point. A...
Article
Integration of graphene with subnano clusters or monolayer of FeO can facilitate the formation of nanostructures with applications in magnetic storage or health-related areas. In this paper, first-principles calculations are performed to investigate the stability and electronic properties of such supported nanostructures. The results show that a no...
Article
Rare earth (RE)-based MgCu2-type intermetallic compounds are studied by first-principles calculations to search their spintronic applications and thermodynamic stability. We found in our observations that both EuPt2 and GdPt2 have half-metallic properties. The band gap arises in spin-down channel which is found to be enhanced when we move from EuPt...
Article
First-principles calculations are performed to investigate the approachable application of a two-dimensional SiBi nanosheet as an oxygen-containing gas (OCG) sensor material. Through detailed analysis of modifications in the electronic parameters, adsorption energies, work function, and charge transfer between the surface and gas molecules, the phy...
Article
Gas sensors are vital ingredient substances for the detection of gas molecules on two-dimensional material due to their high surface-to-volume ratios. In this context, we have performed the environmentally toxic gas molecules sensing properties for NCG (NH3, NO2, and NO) molecules adsorbed on the 2D P2SiS nanosheet using density functional theory a...
Conference Paper
Full-text available
The optical parameters and charge transfer analysis of MoB2 monolayer has been performed under the framework of density functional theory. A detailed study of optical properties including real and imaginary part of dielectric constant along with refractive index in x-, y- and z-direction witnessed a suppression along z-axis due to the broken symmet...
Article
Full-text available
A new multisensor (i.e. resistive and magnetic) CrI3-WTe2 heterostructure (HS) to detect the toxic gases BrF3 and COCl2 (Phosgene) has been theoretically studied in our present investigation. The HS has demonstrated sensitivity towards both the gases by varying its electronic and magnetic properties when gas molecule interacts with the HS. Fast rec...
Conference Paper
Full-text available
In the present investigation we have studied the effect of Nb doping on the electron transport properties of CrSi2 within the framework of density functional theory (DFT) as implemented in Quantum Espresso software. We have found that in pure CrSi2 the system is showing an indirect band gap (M-A) of 0.32Å. On adding Nb atom at Cr place we find that...
Article
In the present density functional theory based study, we have investigated the interfacial electronic properties and adsorption curve along with chemical bonding with interface of MoS2/SrO. Our calculations indicates that the electronic properties are highly interface dependent as the heterostructure (HS) shows metallic behavior in MoS2/SrO interfa...
Preprint
A new multisensor (i.e. resistive and magnetic) $CrI_{3}$-$WTe_{2}$ heterostructure (HS) to detect the toxic gases $BrF_3$ and $COCl_2$ (Phosgene) has been theoretically studied in our present investigation. The HS has demonstrated sensitivity towards both the gases by varying its electronic and magnetic properties when gas molecule interacts with...
Article
Using first principles density functional theory, we have studied the interaction mechanism of NO2 and SO2 gas molecules on the MoB2 monolayer, for gas sensing applications. The selectivity for particular gas on the sensor has been analyzed through electronic structure calculations and adsorption studies. The calculations have been performed by con...
Article
First principles approach has been employed to study the effect of transition metal (TM) doping on electronic, magnetic and thermoelectric properties of ScNiBi (SNB). Modification in electronic structure has been made by doping of Cr/Mn atoms in SNB at Ni site to enhance the Seebeck coefficient and hence the thermoelectric performance. Through dens...
Article
Full-text available
We have performed the density functional theory calculations on heterostructure (HS) of MoS2 and MoB2 monolayers. The aim of this study is to assess the influence of MoB2 on electron transport of adjacent MoS2 layer. In present investigation we predict that the electronic properties of MoS2 monolayer is influenced by 4d-states of Mo in MoB2 monolay...
Conference Paper
Full-text available
Ab-initio calculations are carried out to study the electronic and chemical bonding properties of Intermetallic full Heusler compound Pd2HfIn which crystallizes in F-43m structure. All calculations are performed by using density functional theory (DFT) based code Quantum Espresso. Generalized gradient approximations (GGA) of Perdew– Burke– Ernzerho...
Article
Full-text available
The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of m...
Conference Paper
The CsSnI3 crystal belongs to an interesting class of semiconducting perovskite which is currently used in thin-film field-effect transistor made of organics-inorganics hybrid compounds. The benefit of using hybrid compounds resides in their ability to combine the advantage of these two classes of compounds: the high mobility of inorganic materials...
Conference Paper
We have investigated the elastic and thermal properties of proton conducting Ba0.8Ca0.2ZrO3 at temperature 20K ≤ T ≤ 700K by using the Modified Rigid Ion Model (MRIM). We have computed the Second Order Elastic Constants (SOECs) C11, C12, C44 in the cubic phase. The cohesive energy (ϕ), molecular force constant (f), reststrahlen frequency (v), Debye...
Conference Paper
Metal halide perovskites are optoelectronic materials that have attracted enormous attention as solar cells with power conversion efficiencies reaching 20%. The benefit of using hybrid compounds resides in their ability to combine the advantage of these two classes of compounds: the high mobility of inorganic materials and the ease of processing of...
Conference Paper
Full-text available
The effect of temperature on elastic, cohesive and thermal properties of LaCrO3 in orthorhombic, rhombohedral and cubic phases has been investigated using Modified Rigid Ion Model (MRIM). We present the elastic constants (C11, C12, C44 ) and other elastic properties like bulk modulus (BT ), Young’s modulus (E) and shear modulus (G). We have compute...

Questions

Question (1)
Question
I am trying to obtain Berry Curvature of 2 dimensional systems with Chern number to see whether the sum of Chern numbers is zero or not. I did one example (bulk 3D) of Wannier_tools software and reproduced the results. But I am now stuck to the same for my system. Can anyone tell me the procedure for 2D systems?

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Projects (3)