Scholarlink

<p>In this work, a comprehensive first-principles study based on density functional theory (DFT) was conducted to investigate the electronic and optical properties of Sb<sub>2</sub>Te<sub>3</sub> and its doped derivatives Sb<sub>2</sub>Te<sub>3</sub>:Se, Sb<sub>2</sub>Te<sub>3</sub>:S, and Sb<sub>2</sub>Te<sub>3</sub>:I. The electronic structure was analyzed using both spin-polarized calculations and spin–orbit coupling (SOC). The total and projected density of states (DOS and PDOS) show a symmetric distribution between spin-up and spin-down channels, confirming the absence of net magnetization in all systems. The valence and conduction bands are predominantly governed by p-orbital contributions, while s and d orbitals play a minor role. Substitution of Te with chalcogen (Se, S) and halogen (I) atoms induces noticeable modifications in the electronic structure due to changes in p-p hybridization, influenced by differences in electronegativity and atomic size. Optical properties, including absorption, absorption coefficient, extinction coefficient, optical conductivity, dielectric function, refractive index, and reflectivity, were also evaluated. All systems exhibit strong optical anisotropy at low photon energies, which gradually decreases at higher energies. Among the studied materials, Sb<sub>2</sub>Te<sub>3</sub>:I shows the most significant variations, highlighting the strong impact of halogen substitution. These results demonstrate the tunability and potential of these materials for optoelectronic applications.</p> Graphical abstract <p></p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Ab initio analysis of the topological insulators Sb2Te3 and Sb2Te3: A (A = Se, S, I) using density functional theory (DFT)

  • 期刊论文

  • 发表日期：

    2026年6月2日

查看全文
  • K. A. Martínez-Legaria,
  • R. Flores-Cruz,
  • M. Arteaga-Varela,
  • O. A. Domínguez-Ramírez,
  • J. B. Ortega-Lazcano,
  • V. Rodríguez-Lugo

摘要

In this work, a comprehensive first-principles study based on density functional theory (DFT) was conducted to investigate the electronic and optical properties of Sb2Te3 and its doped derivatives Sb2Te3:Se, Sb2Te3:S, and Sb2Te3:I. The electronic structure was analyzed using both spin-polarized calculations and spin–orbit coupling (SOC). The total and projected density of states (DOS and PDOS) show a symmetric distribution between spin-up and spin-down channels, confirming the absence of net magnetization in all systems. The valence and conduction bands are predominantly governed by p-orbital contributions, while s and d orbitals play a minor role. Substitution of Te with chalcogen (Se, S) and halogen (I) atoms induces noticeable modifications in the electronic structure due to changes in p-p hybridization, influenced by differences in electronegativity and atomic size. Optical properties, including absorption, absorption coefficient, extinction coefficient, optical conductivity, dielectric function, refractive index, and reflectivity, were also evaluated. All systems exhibit strong optical anisotropy at low photon energies, which gradually decreases at higher energies. Among the studied materials, Sb2Te3:I shows the most significant variations, highlighting the strong impact of halogen substitution. These results demonstrate the tunability and potential of these materials for optoelectronic applications.

Graphical abstract