SEMANA 03 ARTICULO CIENTIFICO

CALCULO APLICADO A LA FISICA

EFFECT OF TEMPERATURE AND THEORETICAL-

EXPERIMENTAL GAP ANALYSIS ON BIFEO3
NANOPARTICLES

THE ARTICLE DESCRIBES THE SYNTHESIS AND CHARACTERIZATION OF THE MULTIFERROIC MATERIAL BIFEO3 BY
MEANS OF THE SOLUTION COMBUSTION METHOD AND ITS SUBSEQUENT HEAT TREATMENT. A RAY
DIFFRACTOMETER WAS USED TO STRUCTURALLY CHARACTERIZE THE SAMPLES AND RIETVELD REFINEMENT WAS
APPLIED TO OBTAIN PRECISE PARAMETERS. THE BANDGAP WAS CALCULATED THROUGH THE DIFFUSE
REFLECTANCE SPECTRUM AND CHECKED BY THE FULL AND PARTIAL STATE DENSITY. THIS MATERIAL HAS
POTENTIAL APPLICATIONS IN INFORMATION STORAGE DEVICES, SENSORS AND PHOTOVOLTAICS.

Method Optical Characterization:

1.Heat treatment process
2.Staining of BiFeO3 samples:
a) BiFeO3 without heat treatment
b) BiFeO3 with heat treatment at 500 °C and
c) BiFeO3 with heat treatment at 600 °C.
3.Schematic diagram of the automatic cycle.
consisting of the calculation of the total energy in
Quantum Express BiFeO3 refinement
diffractograms.
unit representation cell phone by VESTA software.
enlarged view of two interconnected neighboring
octahedrons of FeO6.
In the diagrams presented, the information of the
crystal structure (hexagonal) and simple BiFeO3
phase adjusted with the hexagonal structure of the
space group R3c observed, that exactly matches the
values ​of literature 3.
Also, the angles between the Fe-O-Fe Atoms can be
visualized which is related to the energy of the
forbidden
BiFeO3 band,
This the angle is seen to grow due to thermal
treatment performed in the material, which confirm
a better obtaining the GAP.
The relationship is set to higher heattreatment
temperature, the Fe-O-Fe angle increases and
therefore
the GAP decreases.
Heyou can also see that the
optimal heat treatment the temperature was 500°C
In the study, the forbidden energy band (GAP) was
obtained through a linear adjustment in graphs of 𝐹𝑅 ℎ𝑣 2
against ℎ𝑣, extrapolating to the abscissa line. It was
observed that the GAP value decreased as the treatment
temperature increased, reaching an optimal value of
500°C and stabilized at 600°C. The values ​obtained are
similar to those reported in other studies.
Quantum Espresso Simulation: Density of States:
The state density graph shows that the O2p state forms
the maximum valence band and the minimum
conduction band is formed by the mixture of the Fe3d and
O2p states. No state is observed between the O2p and
Fe3d states, indicating a forbidden energy of 2.1 eV, which
is close to the found experimental value of 2.14 eV. As the
intensity of the Bi6s state increases, a band is observed
around 2 eV and a mixture of states between Fe3d and
O2p is observed at 4 eV, indicating hybridization between
these states. These values ​are comparable with data from
other investigations.
Conclusions:
The diffraction pattern indicates the presence of the
BiFeO3 phase with a hexagonal structure. Nanoparticles
treated at 500°C have a band gap of 2.14 eV, better than
the values ​reported by other authors. Quantum Espresso
was used to calculate the forbidden band, obtaining a
value close to that obtained by diffuse reflectance. The
valence band is formed by the O2p state and the
minimum conduction band by the Fe3𝑑 state with small
contributions from the O2p state. The method of synthesis,
the thermal treatment and the purity of the phase
influence the value of the band gap.

fountain: https://indico.uni.edu.pe/event/85/contributions/304/attachments/69/205/Poster_Zait_Ayala_Capra.pdf