Scholarlink

Abstract <p>This study investigates and optimizes the structural geometry of Cu-TiC thin films using the density functional theory (DFT) framework with the local density approximation (LDA). The crystal structure, band structure, and electron density distribution of Cu and Cu-TiC (Cu in a TiC matrix) thin films are explored. The band structure of the Cu-TiC unit cell shows strong hybridization of the Cu-Ti, Cu-Cu, and Cu-C valence band regions due to antibonding states, which is also observed in molecular orbitals. Cu, Ti, and C targets are co-sputtered on Si using the DC magnetron sputtering technique. Cu (111) is the predominant phase due to the presence of &#xa0;Cu in the TiC phase. The lattice constant of the film is comparable to that obtained from the theoretical Cu-TiC model. However, the optical bandgap (2.09 eV) does not agree well with the simulated value (1.10 eV). Cu and Cu-TiC supercells are simulated using linear optical response theory to evaluate their optical properties.</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

Structural and Optical Properties of Cu-TiC Thin Films: a DFT Study

  • 期刊论文

  • 发表日期：

    2025年8月14日

查看全文
  • Avishek Roy,
  • Md. Abdul Momin,
  • Sadhan Chandra Das,
  • Abhijit Majumdar

摘要

Abstract

This study investigates and optimizes the structural geometry of Cu-TiC thin films using the density functional theory (DFT) framework with the local density approximation (LDA). The crystal structure, band structure, and electron density distribution of Cu and Cu-TiC (Cu in a TiC matrix) thin films are explored. The band structure of the Cu-TiC unit cell shows strong hybridization of the Cu-Ti, Cu-Cu, and Cu-C valence band regions due to antibonding states, which is also observed in molecular orbitals. Cu, Ti, and C targets are co-sputtered on Si using the DC magnetron sputtering technique. Cu (111) is the predominant phase due to the presence of  Cu in the TiC phase. The lattice constant of the film is comparable to that obtained from the theoretical Cu-TiC model. However, the optical bandgap (2.09 eV) does not agree well with the simulated value (1.10 eV). Cu and Cu-TiC supercells are simulated using linear optical response theory to evaluate their optical properties.