scholarly journals THE STUDY OF GRAPHENE BAND GAP USING HATREE FOCK METHOD IN MOLECULAR SCALE

2020 ◽  
Vol 3 (1) ◽  
pp. 24
Author(s):  
Siti Alaa ◽  
Muhammad Fajrin ◽  
Eva Nurhaliza ◽  
Dian Wijaya Kurniawidi ◽  
Susi Rahayu ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Ab Initio ◽  
Band Gap ◽  
Ab Initio Calculation ◽  
Computational Study ◽  
Basis Set ◽  
Ab Initio Method ◽  
Energy Band Gap ◽  
Advanced Material ◽  
Molecular Scale

Graphene is known as an advanced material that has good electrical conductivity and heat conductivity. To understand the nature of graphene it is necessary to calculate the energy, band gap and vibrate frequency at the nanoscale. One method that can be used is the ab initio calculation using the Hatree-Fock method. In this research, we performed a computational study of the electronic properties of grapheme within RHF/STO-3G basis set in different cluster molecules.  From this study we get band gap for graphene in ab initio level, have a consistant value around zero.  Using ab initio method, we can obtain a deeper understanding about the graphene behaviour at the molecular scale.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Optoelectronics applications of electrodeposited p- and n-type Al2Se3 thin films

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
A. A. Faremi ◽  
S. S. Oluyamo ◽  
O. Olubosede ◽  
I. O. Olusola ◽  
M. A. Adekoya ◽  
...  
Keyword(s):  
Thin Films ◽  
Electrical Conductivity ◽  
Band Gap ◽  
Energy Band ◽  
Selenium Dioxide ◽  
Photoelectrochemical Cells ◽  
Energy Band Gap ◽  
Cathodic Deposition ◽  
Conductivity Type ◽  
P Type

Abstract In this paper, energy band gaps and electrical conductivity based on aluminum selenide (Al2Se3) thin films are synthesized electrochemically using cathodic deposition technique, with graphite and carbon as cathode and anode, respectively. Synthesis is done at 353 K from an aqueous solution of analytical grade selenium dioxide (SeO2), and aluminum chloride (AlCl2·7H2O). Junctions-based Al2Se3 thin films from a controlled medium of pH 2.0 are deposited on fluorine-doped tin oxide (FTO) substrate using potential voltages varying from 1,000 mV to 1,400 mV and 3 minutes −15 minutes respectively. The films were characterized for optical properties and electrical conductivity using UV-vis and photoelectrochemical cells (PEC) spectroscopy. The PEC reveals a transition in the conduction of the films from p-type to n-type as the potential voltage varies. The energy band gap reduces from 3.2 eV to 2.9 eV with an increase in voltage and 3.3 eV to 2.7 eV with increase in time. These variations indicate successful fabrication of junction-based Al2Se3 thin films with noticeable transition in the conductivity type and energy band gap of the materials. Consequently, the fabricated Al2Se3 can find useful applications in optoelectronic devices.

The effect of the SnO2 substrate on the band gap and magnetic proprieties of MgH2 ultra-thin films: Ab-initio calculation

2019 ◽  
Vol 127 ◽  
pp. 27-34
Author(s):  
E. Salmani ◽  
M. Rouchdi ◽  
A. Endichi ◽  
E. Benchafia ◽  
H. Ez-Zahraouy ◽  
...  
Keyword(s):  
Thin Films ◽  
Ab Initio ◽  
Band Gap ◽  
Ab Initio Calculation

Defect Chemistry and Basic Properties of Non-Stoichiometric PuO2

2017 ◽  
Vol 375 ◽  
pp. 57-70 ◽  
Author(s):  
Masato Kato ◽  
Hiroki Nakamura ◽  
Masashi Watanabe ◽  
Taku Matsumoto ◽  
Masahiko Machida
Keyword(s):  
Experimental Data ◽  
Electrical Conductivity ◽  
Thermal Property ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Oxygen Potential ◽  
Mechanistic Models ◽  
Basic Properties ◽  
Calculation Results ◽  
Equilibrium Defects

The basic properties of PuO2−x were reviewed, and the equilibrium defects in PuO2−x were evaluated from the experimental data of the oxygen potential and electrical conductivity as well as the Ab-initio calculation results. Consistency among various properties was confirmed, and the mechanistic models for thermal property representations were derived.

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