TY - JOUR
T1 - First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials
AU - Shahzad, Muhammad Khuram
AU - Hussain, Shoukat
AU - Farooq, Muhammad Umair
AU - Laghari, Rashid Ali
AU - Bilal, Muhammad Hamza
AU - Khan, Sajjad Ahmad
AU - Tahir, Muhammad Bilal
AU - Khalil, Adnan
AU - Rehman, Jalil Ur
AU - Ali, Muhammad Mahmood
N1 - Publisher Copyright:
© 2023 The Authors
PY - 2023/2
Y1 - 2023/2
N2 - Perovskite materials play a vital role in the field of material science via experimental as well as theoretical calculations. Radium semiconductor materials are considered the backbone of medical fields. These materials are considered in high technological fields to be used as controlling the decay ability. In this study, radium-based cubic fluoro-perovskite XRaF3 (where X = Rb and Na) are calculated using a DFT (density functional theory). These compounds are cubic nature with 221 space groups that construct on CASTEP (Cambridge-serial-total-energy-package) software with ultra-soft PPPW (pseudo-potential plane-wave) and GGA (Generalized-Gradient-approximation)-PBE (Perdew-Burke-Ernzerhof) exchange-correlation functional. The structural, optical, electronic, and mechanical properties of the compounds are calculated. According to the structural properties, NaRaF3 and RbRaF3 have a direct bandgap with 3.10eV and 4.187eV of NaRaF3 and RbRaF3, respectively. Total density of states (DOS) and partial density of states (PDOS) provide confirmation to the degree of electrons localized in distinct bands. NaRaF3 material is semiconductors and RbRaF3 is insulator, according to electronic results. The imaginary element dispersion of the dielectric function reveals its wide variety of energy transparency. In both compounds, the optical transitions are examined by fitting the damping ratio for the notional dielectric function scaling to the appropriate peaks. The absorption and the conductivity of NaRaF3 compound is better than the RbRaF3 compound which make it suitable for the solar cell applications increasing the efficiency and work function. We observed that both compounds are mechanically stable with cubic structure. The criteria for the mechanical stability of compounds are also met by the estimated elastic results. These compounds have potential application in field of solar cell and medical. Objectives: The band gap, absorption and the conductivity are necessary conditions for potential applications. Here, literature was reviewed to check computational translational insight into the relationships between absorption and conductivity for solar cell and medical applications of novel RbRaF3 and NaRaF3 compounds.
AB - Perovskite materials play a vital role in the field of material science via experimental as well as theoretical calculations. Radium semiconductor materials are considered the backbone of medical fields. These materials are considered in high technological fields to be used as controlling the decay ability. In this study, radium-based cubic fluoro-perovskite XRaF3 (where X = Rb and Na) are calculated using a DFT (density functional theory). These compounds are cubic nature with 221 space groups that construct on CASTEP (Cambridge-serial-total-energy-package) software with ultra-soft PPPW (pseudo-potential plane-wave) and GGA (Generalized-Gradient-approximation)-PBE (Perdew-Burke-Ernzerhof) exchange-correlation functional. The structural, optical, electronic, and mechanical properties of the compounds are calculated. According to the structural properties, NaRaF3 and RbRaF3 have a direct bandgap with 3.10eV and 4.187eV of NaRaF3 and RbRaF3, respectively. Total density of states (DOS) and partial density of states (PDOS) provide confirmation to the degree of electrons localized in distinct bands. NaRaF3 material is semiconductors and RbRaF3 is insulator, according to electronic results. The imaginary element dispersion of the dielectric function reveals its wide variety of energy transparency. In both compounds, the optical transitions are examined by fitting the damping ratio for the notional dielectric function scaling to the appropriate peaks. The absorption and the conductivity of NaRaF3 compound is better than the RbRaF3 compound which make it suitable for the solar cell applications increasing the efficiency and work function. We observed that both compounds are mechanically stable with cubic structure. The criteria for the mechanical stability of compounds are also met by the estimated elastic results. These compounds have potential application in field of solar cell and medical. Objectives: The band gap, absorption and the conductivity are necessary conditions for potential applications. Here, literature was reviewed to check computational translational insight into the relationships between absorption and conductivity for solar cell and medical applications of novel RbRaF3 and NaRaF3 compounds.
KW - DFT Analysis
KW - Elastic properties
KW - Electronic properties
KW - Optical properties
KW - Structural properties
UR - http://www.scopus.com/inward/record.url?scp=85148746709&partnerID=8YFLogxK
U2 - 10.1016/j.heliyon.2023.e13687
DO - 10.1016/j.heliyon.2023.e13687
M3 - Article
AN - SCOPUS:85148746709
SN - 2405-8440
VL - 9
JO - Heliyon
JF - Heliyon
IS - 2
M1 - e13687
ER -