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Modeling the diffusion of atoms in multicomponent semiconductors in a disordered state
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Modeling the diffusion of atoms in multicomponent semiconductors in a disordered state
Annotation
PII
S0544126924020021-1
Publication type
Article
Status
Published
Authors
S. M. Asadov 
Affiliation:
Scientific Research Institute of Geotechnological Problems of Oil, Gas and Chemistry, Azerbaijan State Oil and Industry University
Nagiyev Institute of Catalysis and Inorganic Chemistry, Ministry of Science and Education of Azerbaijan
Edition
Volume 53 Issue number 2
Pages
132-141
Abstract
Density functional theory (DFT) using the generalized gradient approximation (GGA) made it possible to optimize the crystal structure, calculate the lattice parameters and band structure of TlMS₂ (M = Ga, In) semiconductor compounds with a monoclinic structure (space group С2/с, No. 15). DFT calculations of the structure of compounds were expanded using two exchange-correlation functionals GGA-PBE and GGA + U (U is the Coulomb parameter) with a value of U – J = 2.1 eV (effective interaction parameter). Thermal diffusion coefficients (Dα) of atoms of individual types (α), i.e. atoms of thallium, gallium, indium and sulfur near the melting point of the compound were calculated by the molecular dynamics (MD) method. The values of atoms were obtained in the local neutrality approximation using the canonical MD ensemble. The values of the atoms were corrected to take into account the root-mean-square displacements of the atoms at a given time and temperature. The dependences Dα = f(1 / T) of atoms, described by the Arrhenius law, were constructed. The activation energy of atomic diffusion was calculated.
Keywords
полупроводниковые тройные соединения слоистая структура TlGaS₂ и TlInS₂ DFT GGA молекулярная динамика канонический ансамбль NVT MD коэффициент диффузии жидкое состояние
Received
31.08.2024
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