Department of Physics, Government College University Faisalabad, Allama Iqbal Road, 38000, Faisalabad, Pakistan.
Department of Physics, University of Sargodha, 40100, Sargodha, Pakistan.
Sci Rep. 2017 Aug 16;7(1):8439. doi: 10.1038/s41598-017-08189-2.
Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO. Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties of CaZrO upon the introduction of vacancy defects. We explore the chemical stability and defect formation energies of charge-neutral as well as of charged intrinsic vacancies under various synthesis conditions and also present full and partial Schottky reaction energies. The calculated electronic properties indicate that hole-doped state can be achieved in charge neutral Ca vacancy containing CaZrO under oxidation condition, while reduction condition allows to control the electrical conductivity of CaZrO depending on the charge state and concentration of oxygen vacancies. The clustering of neutral oxygen vacancies in CaZrO is examined as well. This provides useful information for tailoring the electronic properties of this material. We show that intentional incorporation of various forms of intrinsic vacancy defects in CaZrO allows to considerably modify its electronic properties, making this material suitable for a wide range of applications.
使用第一性原理总能量计算，我们评估了正交 CaZrO 中本征空位缺陷的热力学和电子性质。电荷密度计算和分子中原子概念用于阐明引入空位缺陷后 CaZrO 电子性质的变化。我们探索了在各种合成条件下中性和带电本征空位的化学稳定性和缺陷形成能，还给出了完全和部分肖特基反应能。计算出的电子性质表明，在氧化条件下，含 Ca 空位的电荷中性 CaZrO 可以实现空穴掺杂态，而还原条件可以根据氧空位的电荷状态和浓度来控制 CaZrO 的电导率。我们还研究了中性氧空位在 CaZrO 中的聚集。这为调整这种材料的电子性质提供了有用的信息。我们表明，在 CaZrO 中有意掺入各种形式的本征空位缺陷可以显著改变其电子性质，使这种材料适用于广泛的应用。
