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)
Investigation of Doped Titanium Dioxide in Anatase Phase. Study ab initio using Density Functional Theory

Paulo José Pereira de Oliveira; Fabielle Castelan Marques; Arlan da Silva Gonçalves; Greice Kelly dos Santos Brito; Enzo Victorio Andrade; Marcos Pedro Dalmaso Pinto

Volume 11, Issue 1 , January 2020, , Pages 1-5


  Global warming has generated great concern worldwide. One way to control this problem is to use clean renewable energy new sources. Among the energy sources, we can mention hydrogen gas, produced by water photocatalysis by mean of a semiconductor material. In this work, we report a study about band gap ...  Read More

Investigation of Doped Titanium Dioxide in Anatase Phase. Study ab initio using Density Functional Theory

Graphene and doped graphene: A comparative DFT study

Jyoti Tyagi; Lekha Sharma; Rita Kakkar

Volume 10, Issue 7 , July 2019, , Pages 484-490


  Two different models, ovalene (C32H14) and circumcoronene (C54H18) and their respective doped models (C31XH14, C53XH18 where X = B, Al, N, P, Fe, Ni and Pt) have been considered for DFT calculations at the GGA-PBE/DNP level. The two models are compared on the basis of various calculated structural parameters ...  Read More

Graphene and doped graphene: A comparative DFT study

Synthesis, characterizations, and comparative study of electro-optical properties of indole-based squaraine sensitizers as efficiency to enhancing dye-sensitized solar cells

Sultan A. Al-horaibi; S.T. Gaikwad; Anjali S. Rajbhoj

Volume 9, Issue 4 , April 2018, , Pages 275-283


  Squaraine dyes (SQ) have acquired sufficiently great attention as dye-sensitized solar cell (DSSCs) materials. In the present study, we have synthesized and characterized of two novel symmetrical sensitizers dyes for dye-sensitized solar cells which contain electron withdrawing (−COOH) group with ...  Read More

Synthesis, characterizations, and comparative study of electro-optical properties of indole-based squaraine sensitizers as efficiency to enhancing dye-sensitized solar cells

Effect Of Phases On The Energetics Of Pristine InP Nanowires: An Ab-initio Approach 

Pankaj Srivastava; Avaneesh Kumar; Neeraj K. Jaiswal; Varun Sharma

Volume 7, Issue 10 , October 2016, , Pages 831-835


  We have investigated the electronic and structural properties of pristine Zinc-blende type InP nanowires (NWs) by using ab-initio approach. We have considered the effect of phases by taking NWs of 7 Å radii in three phases viz. (100), (110), (111). It is revealed that the electronic properties ...  Read More

Theoretical Survey Of Luminescence Observed In Nanostructured Silicon Rich Oxide Films Attributed To annealing Processes
Volume 7, Issue 6 , June 2016, , Pages 480-484


  The motivation of this work is to apply a new model, which we had called the Global Reactions Model (GRM), for the theoretical study of the optical and electronics properties of Silicon Rich Oxides (SRO) structures regardless of the technique used to fabricate such structures. Recently we published the ...  Read More

A First-principle Study Of The Optical Properties Of Pure And Doped LaNiO3

Tarun Kumar Kundu; Debolina Misra

Volume 7, Issue 5 , May 2016, , Pages 344-348


  Density Functional Theory (DFT) is employed to study the various optical properties of pseudo-cubic LaNiO3. As LaNiO3 is a strongly correlated material, conventional DFT like LDA or GGA and even GW approximation fail to describe, we have examined the optical spectra of this compound using GGA(PBE)+U ...  Read More

 A Computational Investigation Of Oxygen Reduction Reaction Mechanisms On Si- And Al-doped Graphene: A Comparative Study

Mehdi D. Esrafili; Parisa Nematollahi

Volume 6, Issue 6 , June 2015, , Pages 527-530


  In this letter, the mechanisms of the oxygen reduction reaction (ORR) on Si- and Al-doped graphene have been investigated to understand the effect of doped graphene on the ORR and predict details of ORR pathways. Density functional theory (DFT) calculations were used to achieve the true mechanism pathways ...  Read More

Quantum Chemical Studies Of Nitrogen Substitution On ZnO Nanoclusters Stability

S. Sriram; R. Chandiramouli; A. Thayumanavan

Volume 6, Issue 5 , May 2015, , Pages 446-451


  Importance of p-type transparent conducting oxide (TCO) is much needed in the optoelectronics industry. Due to lack of intrinsic p-type TCO, it is necessary to design or tune the properties existing n-type TCO are very essential. This present work describes, n-type ZnO is tuned to p-type by doping of ...  Read More

Theoretical Study Of The Geometric, Electronic Structure And Properties Of Alternating Donor-acceptor Conjugated Oligomers: Carbazole (Cbz)-based 3,4-ethylenedioxythiophene (Edot)

Z. El Malki; M. Haddad;M. Bouachrine; M. Hamidi; J-P Lere-Porte; F. Serein-Spirau; L. Bejjit

Volume 3, Issue 4 , September 2012, , Pages 266-272


  In this work the geometrical and electronic properties of (Carbazole-3.4-Ethylenedioxythiophene) (Cbz-Edot) based alternating donor-acceptor conjugated oligomers were studied by the density functional theory (DFT) at the B3LYP level with 6-31G(d) basis set. The acceptors investigated include thiazole ...  Read More

A Quantum Chemical Study On Structural And Electronic Properties Of New Pi-conjugated Polymer Named Poly(4-methylthioazole-2,5-diyl)

M. Amine; M. Hamidi; S.M. Bouzzine; A. Amine; M. Bouachrine

Volume 3, Issue 1 , January 2012, , Pages 15-20


  Organic conjugated polymers based on heterocylic ring exhibit semiconducting properties associated with the π molecular orbitals delocalized along the polymer chains. These materials have attracted much interest for potential applications in optoelectronic devices due to their unique electronic and ...  Read More