Applied Chemical Engineering

DFT insights into the electronic, optical, and interfacial properties of SrTiO3-modified polytetracyanomethane hybrid semiconductors

Ismat Jahan Jony

Karshi State Technical University, Karshi, 180119, Uzbekistan

Umida Shabarova

Karshi State Technical University, Karshi, 180119, Uzbekistan

Anora Jumayeva

Karshi State Technical University, Karshi, 180119, Uzbekistan

Gulnoza Khakimova

Tashkent Institute of Chemical Technology, Tashkent, 100001, Uzbekistan

Sadoqat Nishanova

Tashkent Institute of Chemical Technology, Tashkent, 100001, Uzbekistan

Shuhrat Xalilov

Tashkent Institute of Chemical Technology, Tashkent, 100001, Uzbekistan

Maftuna Jabborova

Tashkent Institute of Chemical Technology, Tashkent, 100001, Uzbekistan

Sevara Tojiyeva

Karshi State University, Karshi 180119, Uzbekistan

Shokhsanam Orzikulova

Jizzakh State Pedagogical University, Jizzakh, 130100, Uzbekistan

Adil Turgunov

University of Economics and Pedagogy, Karshi, 180119, Uzbekistan

Sadoqat Xidirova

University of Economics and Pedagogy, Karshi, 180119, Uzbekistan

Otabek Ubaydullayev

University of Economics and Pedagogy, Karshi, 180119, Uzbekistan

Farida Toshpulatova

University of Economics and Pedagogy, Karshi, 180119, Uzbekistan

Bakhodir Abdullayev

University of Economics and Pedagogy, Karshi, 180119, Uzbekistan; Karshi State Technical University, Karshi, 180119, Uzbekistan

Murodjon Samadiy

Karshi State Technical University, Karshi, 180119, Uzbekistan

DOI: https://doi.org/10.59429/ace.v9i2.5991

Keywords: Density functional theory; polymer semiconductors; SrTiO3; hybrid materials; evaporation

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Abstract

Heterojunctions between polymer and inorganic semiconductors have attracted considerable interest owing to their unique tunable electrical and optical properties and potential applications in optoelectronics and photochemistry. In this work, the structural, electronic, interfacial, and optical properties of a heterojunction between SrTiO3 and poly(tetracyanomethane) (PTCM) were studied using density functional theory (DFT) calculations with the GGA-PBE approximation. It was found that there exists a stable interface with strong Ti–N bond formation and good interfacial interaction. The electronic band structure showed a decreased band gap of approximately 1.85 eV compared with bulk SrTiO₃, with a type-II band alignment that favors effective charge separation and suppresses electron hole pair recombination. DOS and PDOS analysis suggested a strong orbital interaction between Ti 3d and N/C 2p orbitals near the Fermi level, which leads to interfacial charge transfer. Moreover, from optical studies, it was shown that the SrTiO₃/PTCM interface had enhanced dielectric response, better visible light absorption, favorable refractive index, lower reflectance, and optical conductivity, thus showing higher photon absorption capacity. In addition, energy loss functions indicated better electron excitation with high-energy photons.

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