TY - JOUR
T1 - A DFT Study of Bandgap Engineering and Tuning of Structural, Electronic, Optical, Mechanical and Transport Properties of Novel [Ba4Sb4Se11]
T2 - Sr3+ Selenoantimonate for Optoelectronic and Energy Exploitations
AU - Husain, Kakul
AU - Irfan, Muhammad
AU - Asif, Sana Ullah
AU - Tahir, Mudassir Hussain
N1 - Publisher Copyright:
© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.
PY - 2024/8
Y1 - 2024/8
N2 - The comprehensive first-principles analysis of Ba4Sb4Se11 and [Ba4Sb4Se11]:Sr3+ Selenoantimonate Using DFT demonstrates its semiconductor nature, anisotropic ductile properties, and prospective optoelectronic applications, particularly in solar cells and LED technologies, supported by comprehensive structural, electronic, optical, and mechanical studies. All the relevant parameters were determined in this investigation using the framework of DFT by modified Becke Johnson approximations. These parameters include the extinction coefficient, absorption coefficient, energy loss function, reflectivity, refractive index, optical conductivity, and birefringes. The elastic parameters have been calculated based on anisotropic sound velocities and mechanical stability. These parameters include bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio. Based on an analysis of the energy band dispersions, it can be concluded that the examined compounds possess semiconductor properties. The data on elastic parameters suggest that the material exhibits anisotropic and ductile characteristics, which could have potential applications in optoelectronics. The Ba4Sb4Se11 (2.2 eV) and [Ba4Sb4Se11]: Sr3+ (1.68 eV) have a direct band gap, which falls within the visible spectrum showing semiconducting nature. The analysis of the thermoelectric properties of investigated compounds has been conducted using the Boltztrap code, marking a significant in scientific research. The study revealed that these compounds have the potential to be utilized in highly challenging transport conditions. Additional investigations and cooperation are essential for understanding the fundamental processes and enhancing the material for effective utilization in various technological applications for solar cells and LED in the energy and optoelectronic industry.
AB - The comprehensive first-principles analysis of Ba4Sb4Se11 and [Ba4Sb4Se11]:Sr3+ Selenoantimonate Using DFT demonstrates its semiconductor nature, anisotropic ductile properties, and prospective optoelectronic applications, particularly in solar cells and LED technologies, supported by comprehensive structural, electronic, optical, and mechanical studies. All the relevant parameters were determined in this investigation using the framework of DFT by modified Becke Johnson approximations. These parameters include the extinction coefficient, absorption coefficient, energy loss function, reflectivity, refractive index, optical conductivity, and birefringes. The elastic parameters have been calculated based on anisotropic sound velocities and mechanical stability. These parameters include bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio. Based on an analysis of the energy band dispersions, it can be concluded that the examined compounds possess semiconductor properties. The data on elastic parameters suggest that the material exhibits anisotropic and ductile characteristics, which could have potential applications in optoelectronics. The Ba4Sb4Se11 (2.2 eV) and [Ba4Sb4Se11]: Sr3+ (1.68 eV) have a direct band gap, which falls within the visible spectrum showing semiconducting nature. The analysis of the thermoelectric properties of investigated compounds has been conducted using the Boltztrap code, marking a significant in scientific research. The study revealed that these compounds have the potential to be utilized in highly challenging transport conditions. Additional investigations and cooperation are essential for understanding the fundamental processes and enhancing the material for effective utilization in various technological applications for solar cells and LED in the energy and optoelectronic industry.
KW - Band structure
KW - Energy and industry
KW - Optical devices
KW - SDG roadmap
KW - Sustainable energy
KW - Technology
UR - http://www.scopus.com/inward/record.url?scp=85188514981&partnerID=8YFLogxK
U2 - 10.1007/s10904-024-03039-x
DO - 10.1007/s10904-024-03039-x
M3 - Article
AN - SCOPUS:85188514981
SN - 1574-1443
VL - 34
SP - 3689
EP - 3706
JO - Journal of Inorganic and Organometallic Polymers and Materials
JF - Journal of Inorganic and Organometallic Polymers and Materials
IS - 8
ER -
