Modeling of Structural Properties and Transport Phenomena in Doped Multicomponent 2D Semiconductors

Мұқаба
  • Авторлар: Asadov S.M.1,2,3, Mustafaeva S.N.4, Mammadov A.N.1,5, Lukichev V.F.6
  • Мекемелер:
    1. Nagiyev Institute of Catalysis and Inorganic Chemistry, Ministry of Science and Education of Azerbaijan
    2. Scientific Research Institute “Geotechnological Problems of Oil, Gas, and Chemistry,” Ministry of Science and Education of Azerbaijan
    3. Azerbaijan State Oil and Industry University, Ministry of Science and Education of Azerbaijan
    4. Institute of Physics, Ministry of Science and Education of Azerbaijan
    5. Azerbaijan Technical University, Ministry of Science and Education of Azerbaijan
    6. Valiev Institute of Physics and Technology, Russian Academy of Sciences
  • Шығарылым: Том 53, № 6 (2024)
  • Беттер: 513-538
  • Бөлім: МОДЕЛИРОВАНИЕ
  • URL: https://medjrf.com/0544-1269/article/view/681472
  • DOI: https://doi.org/10.31857/S0544126924060058
  • ID: 681472

Дәйексөз келтіру

Толық мәтін

Ашық рұқсат Ашық рұқсат
Рұқсат жабық Рұқсат берілді
Рұқсат жабық Тек жазылушылар үшін

Аннотация

Using density functional theory (DFT), the electronic structure, lattice parameters, magnetic and thermodynamic properties of TlIn1–xCrxS2 with a monoclinic system were calculated. The influence of the degree of doping with chromium impurities on the properties of TlIn1–xCrxS2 supercells has been studied. Calculations were carried out using ab initio methods in the local electron density approximation (LDA) and in the generalized gradient approximation (GGA). Spin-orbit and Coulomb interactions were taken into account in DFT calculations. A change in the concentration of chromium impurity (x = 0.001–0.02) in TlInS2 does not lead to a change in the equilibrium lattice parameters and the type of magnetic ordering in TlIn1–xCrxS2.

Phase equilibria and stability of binary and ternary compounds were studied by the thermodynamic method and the functional DFT GGA method in the Tl–In–S ternary system. The constructed isothermal section of the phase diagram at 298 K confirms the insignificant region of homogeneity, based on intermediate ternary compounds, of the Tl–In–S system. The formation energies of the compounds TlInS2 and TlIn1–xCrxS2 (x = 0.001–0.02) were calculated by the DFT method and are thermodynamically consistent with each other. The energy of formation of the TlInS2 compound, calculated by theoretical methods, is also consistent with experimental data.

This indicates the adequacy of the calculation models used. In order to determine stable doping conditions, we analyzed the thermodynamic properties of the phases of the Tl–In–S system, established stable states of multicomponent phases, stable equilibria between binary and ternary compounds of the TlIn1–xCrxS2 system.

Polycrystals were synthesized and TlIn1–xCrxS2 single crystals with different chromium impurity concentrations (x = 0, 0.001 and 0.02) were grown from them. The crystal structure, thermodynamic, dielectric, electrical and dosimetric characteristics of TlIn1–xCrxS2 single crystals were studied. The calculated thermodynamic and physical properties of the TlIn1–xCrxS2 phases are compared with experimental data.

Толық мәтін

Рұқсат жабық

Авторлар туралы

S. Asadov

Nagiyev Institute of Catalysis and Inorganic Chemistry, Ministry of Science and Education of Azerbaijan; Scientific Research Institute “Geotechnological Problems of Oil, Gas, and Chemistry,” Ministry of Science and Education of Azerbaijan; Azerbaijan State Oil and Industry University, Ministry of Science and Education of Azerbaijan

Хат алмасуға жауапты Автор.
Email: mirasadov@gmail.com
Әзірбайжан, Baku; Baku; Baku

S. Mustafaeva

Institute of Physics, Ministry of Science and Education of Azerbaijan

Email: mirasadov@gmail.com
Әзірбайжан, Baku

A. Mammadov

Nagiyev Institute of Catalysis and Inorganic Chemistry, Ministry of Science and Education of Azerbaijan; Azerbaijan Technical University, Ministry of Science and Education of Azerbaijan

Email: mirasadov@gmail.com
Әзірбайжан, Baku; Baku

V. Lukichev

Valiev Institute of Physics and Technology, Russian Academy of Sciences

Email: lukichev@ftian.ru
Ресей, Moscow

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Әрекет
1. JATS XML
Жүктеу
2. Fig. 1. The first Brillouin zone of the crystal lattice of the base-centered monoclinic system.

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3. Fig. 2. X-ray diffraction pattern of TlIn0.99Cr0.01S2.

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4. Fig. 3. Atomic structure of the unit cell of TlIn1-xCrxS2 crystals with monoclinic system (pr. gr. C2/c): a) x = 0, b) x = 0.01.

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5. Fig. 4. Temperature dependence of the optical bandgap width of TlInS2 monocrystal with monoclinic structure.

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6. Fig. 5. Zone structure of the supercell of the p-type semiconductor TlIn1-xCrxS2 (x = 0.005) with direct forbidden band width.

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7. Fig. 6. Schematic of the energy spectrum of semiconductors with valence band and conduction band.

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8. Fig. 7. Schematic of the effect of chromium doping on the zone structure of the semiconductor. Cr+3 introduces donor levels and moves EF toward the conduction band (n-type doping), while the acceptor impurity Cr+6 moves EF toward the valence band (p-type doping).

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9. Fig. 8. PDOS of electronic energy sublevels (s-, p-, d-orbitals) of Cr impurity in MoS2:Cr bilayer. The Fermi level is equal to zero.

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10. Fig. 9. Schematic of superexchange interaction between Cr-3d impurity orbitals through the S-3p orbital in TlIn1-xCrxS2.

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11. Fig. 10. Isothermal section of the phase diagram of the Tl-In-S system at 298 K.

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12. Fig. 11. Frequency dependences of the real component of the complex dielectric permittivity of TlIn1-xCrxS2 single crystals: x = 0.005 (1) and 0.001 (2); T = 298 K.

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13. Fig. 12. Frequency dependences of the dissipation factor tgδ in TlIn1-xCrxS2 single crystals: x = 0.005 (1) and 0.01 (2); T = 298 K.

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14. Fig. 13. Frequency dependence of the imaginary part of the complex dielectric permittivity ε˝ of TlIn1-xCrxS2 samples: x = 0.005 (1) and 0.01 (2); T = 298 K.

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15. Fig. 14. Frequency dependence of ac-conductivity of TlIn1-xCrxS2 single crystals: x = 0.005 (1), 0.01 (2) and 0 (3); T = 298 K.

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16. Fig. 15. The dependences of the localized state parameters NF, R, τ and ∆E on the composition of TlIn1-xCrxS2 single crystals calculated by us.

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17. Fig. 16. Dependences of the X-ray sensitivity coefficient on the irradiation dose rate for single crystals TlInS2 (a) and TlIn0.995Cr0.005S2 (b) at different accelerating voltages on the tube Va, keV: 25 (1), 30 (2), 35 (3), 40 (4), 45 (5), 50 (6). T = 298 K.

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18. Fig. 17. X-ray characteristics of single crystals TlInS2 (a) and TlIn0.995Cr0.005S2 (b) at different accelerating voltages on the tube Va, keV: 25 (1), 30 (2), 35 (3), 40 (4), 45 (5), 50 (6). T = 298 K.

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