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To gain a more in-depth understanding of the thermoluminescence peak temperature shift characteristics of pure NaCl itself and its Al and Ca doped variants, a combination of the first-principles calculations and thermoluminescence experiments is used to explore how doping affects the electronic structure of the crystal and further analyze the mechanism of peak temperature shift in thermoluminescence. The calculations indicate that doping NaCl with Al slightly increases its band gap to 5.20 eV, whereas doping with Ca reduces it dramatically to 0 eV. These changes can modify the band gap width but introduce distinct defect formation energy values. Such changes may cause the thermoluminescence peak temperature to occur at lower temperatures and shift with the change of experimental conditions. The theoretical predictions are validated through thermoluminescence experiments, showing that the thermoluminescence peak temperatures of all samples rise with heating rate increasing. Notably, the change is most significant for NaCl:Al, where the peak temperature rises from 276 to 340 K. Meanwhile, as the irradiation dose increases in a range of 1–25 mGy, the growth of the thermoluminescence peak temperature turns relatively small, especially for NaCl:Ca, the peak temperature rises only from 195 to 202 K. This comprehensive analysis of the electronic structures and defect formation energy provides an insight into the thermoluminescence behavior of NaCl crystal. Doping with Al and Ca introduces mid-gap states that act as traps for charge carriers. These traps play a crucial role in the thermoluminescence process, capturing electrons during irradiation and releasing them upon heating, which leads to the observed luminescence. The presence of these traps and their specific energy levels relative to the conduction and valence bands directly influences the temperature at which the peak luminescence occurs. In addition, this study explores how the changes of electronic structure, caused by doping, affects the recombination process of charge carriers, which is very important for the thermoluminescence phenomenon. It also investigates the influence of external factors, such as the rate of heating and the dose of irradiation, on the stability and shift of thermoluminescence peak temperature. These findings emphasize the complex interactions between material composition, structural defects, and experimental conditions in determining the thermoluminescence characteristics of doped NaCl crystals. The results of this research are of great significance for the application of doped materials in various fields, including radiation dosimetry and solid-state lighting. The ability to manipulate the thermoluminescence peak temperatures through doping opens up new ways for designing materials with tailored luminescence properties for specific applications. This study not only deepens our understanding of the fundamental mechanisms of thermoluminescence but also highlights the potential of first-principles calculations combined with experimental analysis in the development of new materials with desired optical and electronic characteristics.
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Keywords:
- thermoluminescence properties /
- NaCl doping /
- first-principles /
- electronic structure
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图 1 超胞64原子模型 (a) NaCl; (b) NaCl:Al; (c) NaCl:Ca
Figure 1. Supercell 64-atom models: (a) NaCl; (b) NaCl:Al; (c) NaCl:Ca.
图 2 能带及总态密度分布 (a) NaCl; (b) NaCl:Al; (c) NaCl:Ca
Figure 2. Band structure and total density of states distribution: (a) NaCl; (b) NaCl:Al; (c) NaCl:Ca.
图 3 不同加热速率下Tmax变化曲线
Figure 3. Tmax variation curves at different heating rates.
图 4 不同辐照剂量下Tmax变化曲线
Figure 4. Tmax variation curves at different radiation doses.
表 1 Al和Ca掺杂引入的缺陷类型及形成能
Table 1. Types of defects and their formation energies introduced by Al and Ca doping.
缺陷类型 形成能/eV VNa 2.81 AlNa –78.25 Ali –104.34 CaNa –60.55 Cai –85.45 
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[1] 吴丽, 王倩, 李国栋, 窦巧娅, 吉旭 2016 物理学报 65 037802
Google Scholar
Wu L, Wang Q, Li G D, Dou Q Y, Ji X 2016 Acta Phys. Sin. 65 037802
Google Scholar
[2] 张欣熠, 王猛, 谷懿, 王勇, 葛良全, 张庆贤, 李潇潇 2023 原子能科学技术 58 471
Google Scholar
Zhang X Y, Wang M, Gu Y, Wang Y, Ge L Q, Zhang Q X, Li X X 2023 At. Energy Sci. Technol. 58 471
Google Scholar
[3] Rahimzadeh N, Zhang J, Tsukamoto S, Long H 2023 Radiat. Meas. 161 106899
Google Scholar
[4] Rezazadeh F, Negarestani A, Sina S, Farajzadeh E, Karari B 2023 Radiat. Prot. Dosim. 199 116
Google Scholar
[5] Sekar N 2022 Opt. Mater. 134 113073
Google Scholar
[6] Toktamış H, Hatib M, Kılıç H İ, Çanakçı H 2022 Appl. Radiat. Isot. 190 110462
Google Scholar
[7] Furetta C, Kitis G 2004 J. Mater. Sci. 39 2277
Google Scholar
[8] Bos A J J 2017 Materials 10 1357
Google Scholar
[9] Brovetto P, Delunas A, Maxia V, Salis M, Spano G 1991 Nuovo Cimento Soc. Ital. Fis. , D 13 1293
Google Scholar
[10] 李永涛, 孟凡萍, 徐硕, 刘卉昇, 张学建, 刘景和, 李春, 曾繁明 2021 硅酸盐学报 49 743
Google Scholar
Li Y T, Meng F P, Xu S, Liu H S, Zhang X J, Liu J H, Li C, Zeng F M 2021 J. Chin. Ceram. Soc. 49 743
Google Scholar
[11] Hernandez-Medina A, Negron-Mendoza A, Ramos-Bernal S, Colin-Garcia M 2013 Radiat. Meas. 56 369
Google Scholar
[12] Bernal R, Cruz-Vázquez C, Brown F, Tostado-García W, Pérez-Salas R, Castaño V M 2014 Electron. Mater. Lett. 10 863
Google Scholar
[13] 李哲旭, 李新换, 贺三军, 周芷千, 刘丽艳, 于万瑭, 赵修良 2022 物理学报 71 137801
Google Scholar
Li Z X, Li X H, He S J, Zhou Z Q, Liu L Y, Yu W T, Zhao X L 2022 Acta Phys. Sin. 71 137801
Google Scholar
[14] 谢东, 冷永祥, 黄楠 2013 物理学报 62 198103
Google Scholar
Xie D, Leng Y X, Huang N 2013 Acta Phys. Sin. 62 198103
Google Scholar
[15] Ye L, Liang Y 2024 Phys. B: Condens. Matter 674 415579
Google Scholar
[16] 马天慧, 雷作涛, 张晓萌, 付秋月, 布和巴特尔, 朱崇强, 杨春晖 2022 物理学报 71 227101
Google Scholar
Ma T H, Lei Z T, Zhang X M, Fu Q Y, Bu H B T E, Zhu C Q, Yang C H 2022 Acta Phys. Sin. 71 227101
Google Scholar
[17] Gillani S S A, Ashraf U, Zeba I, Shakil M, Rafique M, Ahmad R, Maqsood A 2021 Eur. Phys. J. Plus 136 1065
Google Scholar
[18] Bekker T B, Yelisseyev A P, Solntsev V P, Davydov A V, Inerbaev T M, Rashchenko S V, Kostyukov A I 2021 Cryst. Eng. Comm 23 6599
Google Scholar
[19] Cruz-Zaragoza E, Ortiz A, Furetta C, Flores J C, Hernández A J, Murrieta S H 2011 Appl. Radiat. Isot. 69 334
Google Scholar
[20] Bailey R M 2001 Radiat. Meas. 33 17
Google Scholar
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