First-principles study of the rare earth anti-TH3P4 type zintles for opto-electronic and thermoelectric applications
Mehmood S. Ali Z. Altuijri R. Abu El Maati L. Khan S.R. Trukhanov S.V. Zubar T.I. Sayyed M.I. Tishkevich D.I. Trukhanov A.V.
1 December 2023Elsevier B.V.
Physica B: Condensed Matter
2023#670
Structural, optoelectronic and thermoelectric properties of rare earth Zintls Ca3RESb3 (RE = La, Ce and Pr) isostructural with anti-Th4P3 are studied in cubic I 4− 3d space groups. Structural parameters are reliable with experimental results and lattice parameters are decreasing due to lanthanide contraction from La to Pr. Cohesive energy and enthalpy indicate that Ca3PrSb3 is more stable than the others. Electronic properties reveal the direct bandgap semiconductors character of these compounds at the central symmetry, these compounds are and are increases going from La to Pr. Based on their optical characteristics, all material are active in the infrared region. Because of their optical dynamic quality, they could be used in optoelectronic devices. Based on their thermoelectric characteristics, they are effective thermoelectric materials as thermoelectric generator.
Ab-initio calculation , Electronic properties , Optical properties , Rare-earth Zintls , Thermoelectric properties
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Physics Department, University of Malakand, Dir (Lower), Chakdara, 18800, Pakistan
Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia
Laboratory of Magnetic Film Physics, Scientific-Practical Materials Research Centre of NAS of Belarus, Minsk, 220072, Belarus
Smart Sensors Laboratory, National University of Science and Technology MISiS, Moscow, 119049, Russian Federation
Department of Physics, Faculty of Science, Isra University, Amman, 1162, Jordan
L.N. Gumilyov Eurasian National University, Astana, 010000, Kazakhstan
Physics Department
Department of Physics
Laboratory of Magnetic Film Physics
Smart Sensors Laboratory
Department of Physics
L.N. Gumilyov Eurasian National University
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