Volume 15 (2024)
Volume 14 (2023)
Volume 13 (2022)
Volume 12 (2021)
Volume 11 (2020)
Volume 10 (2019)
Volume 9 (2018)
Volume 8 (2017)
Volume 7 (2016)
Volume 6 (2015)
Volume 5 (2014)
Volume 4 (2013)
Volume 3 ( 2012)
Volume 2 (2011)
Volume 1 (2010)
Modulation of optical properties with multilayer thickness in antimonene and indiene   

Matko Mužević; Maja Varga Pajtler; Sanjeev Kumar Gupta; Igor Lukačević

Volume 10, Issue 4 , April 2019, , Pages 270-274


  Optical properties of 2D materials can be effectively modulated by employing multilayer structures with different number of layers. Using the theoretical approach based on density functional theory we simulated relevant optical spectra of antimony and indium mono- and multilayers. We showed that the ...  Read More

Modulation of optical properties with multilayer thickness in antimonene and indiene   

La-doped CH3NH3BaI3: A promising transparent conductor

Jiban Kangsabanik; Aftab Alam

Volume 8, Issue 4 , April 2017, , Pages 342-345


  Hybrid perovskites (CH3NH3PbI3) is one of the most promising novel materials for solar harvesting. Toxicity of lead (Pb), however, has always remained a concern. We investigated the electronic structure of complete replacement of Pb by alkaline earths (Ca, Sr, Ba) and found them to be wide band gap (Eg) ...  Read More

Thermodynamic Properties Of Zinc Oxide [001] Nanowires Via First Principles Calculations  

Venu H. Mankad; Sanjeev K. Gupta;Prafulla K. Jha

Volume 7, Issue 3 , March 2016, , Pages 246-252


  The size dependent vibrational and thermodynamical properties of Zinc Oxide Nanowire (ZnO NWs) along with its bulk counterparts has been studied using the first principles calculations within density functional theory. The thermodynamical parameters such as specific heat at constant volume, entropy, ...  Read More

Electronic Structure And NMR Study Of Selected Doped And Functionalized Graphene 

A. Nouri; M. Mirzaei; T. Tayebi; Z. Alipanah

Volume 5, Issue 8 , August 2014, , Pages 441-446


  In this work, density functional theory (DFT) calculations at the BLYP/6-31G* level was performed to investigate doping and functionalizing effect on the graphene in according geometric, NMR parameters and electronic properties. In the considered models, the energy gap is decreased in doped and functionalized ...  Read More

Adsorption Studies Of Acetaldehyde On TiO2 Nanosurface

Ritu Gaba; Mamta Bhandari; Rita Kakkar

Volume 4, Issue 10 , October 2013, , Pages 769-778


  The present work deals with the adsorption of acetaldehyde, one of the most harmful volatile organic compounds (VOCs), on the TiO2 anatase nanosurface. The research was undertaken due to environmental concerns, as the TiO2 nanosurface serves as an excellent catalyst for the adsorption and decomposition ...  Read More