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Rationalizing the Band Gap Tunability of Semiconductors via Electronic Structure Calculations

机译：通过电子结构计算合理化半导体的带隙可调性

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摘要

The polymorphs of titanium dioxide and various diamond-like semiconductor materials are promising candidates in photovoltaic solar cell applications. Several of these polymorphs have been studied with experimental and computational methods, which often aim at tuning the electronic structure, particularly the band gap value of the crystalline solid. Prior studies report that the addition of a substituent into the structure of titanium dioxide decreases its band gap value, but the reasons for this are unknown. Possible explanations for the change in band gap involve the substituent atom's crystal radius, electronegativity, and ionization energy. Understanding the cause of these changes will provide great insight in designing new materials. The hypothesis of this work is that a substituent atom's crystal radius has a greater impact on the change in band gap of titanium dioxide than the substituent atom's electronegativity. In an aim to test this hypothesis, atoms of differing chemical properties were selected for substitution into the rutile and anatase polymorphs of titanium dioxide. The electronic structure (band structure and density of states) of the substituted systems was calculated using the full-potential linearized-augmented plane wave approach of density functional theory in the WIEN2k software. Upon calculating the electronic structure, the relationships between the band gap value and various chemical properties were evaluated.
机译：二氧化钛和各种类金刚石半导体材料的多晶型物在光伏太阳能电池应用中是有希望的候选物。已经通过实验和计算方法研究了其中的几种多晶型物，这些方法通常旨在调整电子结构，特别是结晶固体的带隙值。先前的研究报道，在二氧化钛的结构中添加取代基会降低其带隙值，但是其原因尚不清楚。带隙变化的可能解释包括取代基原子的晶体半径，电负性和电离能。了解这些变化的原因将为设计新材料提供重要的见识。这项工作的假设是，取代原子的晶体半径比取代原子的电负性对二氧化钛的带隙变化影响更大。为了检验该假设，选择了具有不同化学性质的原子来替代成二氧化钛的金红石和锐钛矿多晶型物。使用WIEN2k软件中密度泛函理论的全势线性化增强平面波方法，计算了取代系统的电子结构（能带结构和状态密度）。在计算电子结构时，评估了带隙值与各种化学性质之间的关系。

著录项

  • 作者

    Srnec, Matthew N.;

  • 作者单位

    Duquesne University.;

  • 授予单位 Duquesne University.;
  • 学科 Physical chemistry.;Materials science.;Computer science.
  • 学位 Ph.D.
  • 年度 2017
  • 页码 193 p.
  • 总页数 193
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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