Size- and composition-dependent structure of ternary Cd-Te-Se nanoparticles

Kurban M.

TURKISH JOURNAL OF PHYSICS, cilt.42, sa.4, ss.443-454, 2018 (ESCI) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 42 Sayı: 4
  • Basım Tarihi: 2018
  • Doi Numarası: 10.3906/fiz-1803-28
  • Dergi Adı: TURKISH JOURNAL OF PHYSICS
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.443-454
  • Anahtar Kelimeler: Nanoparticles, radial distribution function, coordination number, heat capacity, molecular dynamics, BOND-ORDER POTENTIALS, ELECTRONIC-PROPERTIES, DYNAMICS
  • Ankara Üniversitesi Adresli: Hayır

Özet

In this study, the geometrical, thermal, and energetic properties of zinc-blende CdTe1-xSex (x = 0.25, 0.50, and 0.75) nanoparticles were investigated using the bond order potential based on the modern classical molecular dynamics (MD) method. All MD simulations were performed using LAMMPS. Some physical properties were investigated, such as compositional variations of Cd, Te, and Se atoms; order parameter; radial distribution function; coordination number; potential energy; and heat capacity (Cv). The simulation results were compared with the available experimental results. The obtained results revealed that an increase in the composition of Se atoms can provide contributions to stability, which is desirable to increase the efficiency of solar cells.