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Context <p>Nanomaterial-based drug delivery systems offer an effective approach for treating nephropathy. In this study, first-principle calculations were employed to systematically investigate the electronic properties of SiC/TiS<sub>2</sub>, SiC/TiS<sub>2</sub>/SiC, and TiS<sub>2</sub>/SiC/TiS<sub>2</sub> heterojunctions, as well as to evaluate their potential as carriers for the anti-nephropathy drug mycophenolic acid (MPA). The results show that all three heterojunctions exhibit excellent kinetic and thermal stability, with adsorption energies for MPA reaching −3.221 eV, −3.732 eV, and −3.703 eV, respectively. The band gaps of the heterojunctions (1.092 to 1.201 eV) are significantly reduced compared to monolayer SiC (3.361 eV) and TiS<sub>2</sub> (0.807 eV). A charge transfer of 0.22 to 0.28 |e| occurs from MPA to the substrate. After adsorption of MPA on the heterojunction, the optical absorption coefficient reaches 2.35 × 10<sup>5</sup> cm<sup>−1</sup> and can be modulated by strain. These characteristics make the SiC/TiS<sub>2</sub> heterojunction an ideal candidate material for drug delivery carriers.</p> Methods <p>All computational analyses conducted in this study were grounded in DFT and executed utilizing the CASTEP software package integrated within the Materials Studio software suite. The interactions between ionic cores and valence electrons were modeled employing norm-conserving pseudopotentials. The exchange–correlation effects were treated using the Perdew–Burke–Ernzerhof functional within the framework of the generalized gradient approximation.</p>

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Theoretical calculation of SiC/TiS2 heterojunction nanomaterials as anti-nephropathy drug carriers

  • 期刊论文

  • 发表日期：

    2026年2月24日

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  • Yiqian Fang,
  • Qian Jiang,
  • Ting Luo,
  • Jian Xiong,
  • Xiaoxia Lin,
  • Qian Yang

摘要

Context

Nanomaterial-based drug delivery systems offer an effective approach for treating nephropathy. In this study, first-principle calculations were employed to systematically investigate the electronic properties of SiC/TiS2, SiC/TiS2/SiC, and TiS2/SiC/TiS2 heterojunctions, as well as to evaluate their potential as carriers for the anti-nephropathy drug mycophenolic acid (MPA). The results show that all three heterojunctions exhibit excellent kinetic and thermal stability, with adsorption energies for MPA reaching −3.221 eV, −3.732 eV, and −3.703 eV, respectively. The band gaps of the heterojunctions (1.092 to 1.201 eV) are significantly reduced compared to monolayer SiC (3.361 eV) and TiS2 (0.807 eV). A charge transfer of 0.22 to 0.28 |e| occurs from MPA to the substrate. After adsorption of MPA on the heterojunction, the optical absorption coefficient reaches 2.35 × 105 cm−1 and can be modulated by strain. These characteristics make the SiC/TiS2 heterojunction an ideal candidate material for drug delivery carriers.

Methods

All computational analyses conducted in this study were grounded in DFT and executed utilizing the CASTEP software package integrated within the Materials Studio software suite. The interactions between ionic cores and valence electrons were modeled employing norm-conserving pseudopotentials. The exchange–correlation effects were treated using the Perdew–Burke–Ernzerhof functional within the framework of the generalized gradient approximation.