Hybrid‐Functional Study of Native Point Defects and Ti/Fe Impurities in α‐Al2O3,Physica Status Solidi (B) - Basic Solid State Physics

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Hybrid‐Functional Study of Native Point Defects and Ti/Fe Impurities in α‐Al2O3
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-11-27 , DOI: 10.1002/pssb.202000498
Nirawith Palakawong _{1,

2} , Siwakorn Sukharom ₃ , Sukit Limpijumnong _{1,

2,

4} , Sirichok Jungthawan _{1,

2,

5} , Surachate Limkumnerd _{2,

6} , Adisak Boonchun _{2,

3} , Pakpoom Reunchan _{2,

3} , Jiraroj T‐Thienprasert _{2,

3}

Affiliation

First‐principles calculations with the most accurate hybrid functional are used to investigate the effect of native point defects and Ti/Fe impurities on electrical and optical properties of α‐Al₂O₃. For dominant native point defects, the Al vacancy (V_Al), O vacancy (V_O), and Al interstitial (Al_i) defects are considered, and it is found that only V_Al defect provides the absorption line in the visible light region. Regarding Ti‐doped or Fe‐doped sapphire, it is found that their colors should be related to intra‐atomic d–d transitions. For the Ti–Fe pair, it is found that the ground‐state configuration is Ti^III–Fe^III, and its binding energy is very high, indicating that this pair can exist in high concentration. The calculated optical absorption energy associated with Ti–Fe pair is ≈1.92 and 1.84, which is appropriate for sapphire to be blue. It is, therefore, suggested that the intervalence charge transfer (IVCT) mechanism is the cause of blue color in blue sapphire.

中文翻译：

α-Al2O3中本征点缺陷和Ti / Fe杂质的混合功能研究

最准确的混合功能的第一原理计算用于研究上的电学和光学性质本点缺陷和Ti / Fe的杂质的效果α -Al ₂ ö ₃。对于主要的自然点缺陷，考虑了Al空位（V _Al），O空位（V _O）和Al间隙（Al _i）缺陷，发现只有V _Al缺陷提供了可见光区域的吸收线。。对于掺钛或掺铁蓝宝石，发现其颜色应与原子内d – d有关。过渡。对于Ti-Fe对，发现其基态构型为Ti ^III -Fe ^III，并且其结合能非常高，表明该对可以高浓度存在。计算得出的与Ti-Fe对相关的光吸收能分别为≈1.92和1.84，这适合于蓝宝石为蓝色。因此，建议间隔电荷转移（IVCT）机制是蓝色蓝宝石中蓝色的原因。

更新日期：2020-11-27

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