The Effects of Chlorine Doping on the Mechanical Properties of Bi2O2Se
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussions
3.1. Structural Properties of Bi2O2Se and Bi2O2Se0.875Cl0.125
3.2. The Influence of Cl Doping on the Electronic Structure of Bi2O2Se
3.3. Mechanical Properties of Bi2O2Se and Bi2O2Se0.875Cl0.125
3.3.1. Elastic Constants of Bi2O2Se and Bi2O2Se0.875Cl0.125
3.3.2. Elastic Moduli of Bi2O2Se and Bi2O2Se0.875Cl0.125
3.3.3. Ductility and Elastic Anisotropy of Bi2O2Se and Bi2O2Se0.875Cl0.125
3.3.4. Debye Temperature of Bi2O2Se and Bi2O2Se0.875Cl0.125
3.3.5. Lattice Thermal Conductivity of Bi2O2Se and Bi2O2Se0.875Cl0.125
4. Conclusions
- The Cl doping results in an increase of 0.74% in the lattice constant a0 (3.946 Å) of Bi2O2Se, while c0 (12.287 Å) is decreased by 0.57% and the volume is expanded by 0.91%. At the same time, the calculated <Bi-O> bond lengths (2.339 Å) is increased by 0.09%, and the <Bi-Se> bond length (3.336 Å) is increased by 0.76%.
- The Cl doping has significant influences on the electronic structure of Bi2O2Se. Different from the semiconductor character of the pristine Bi2O2Se, the Bi2O2Se0.875Cl0.125 exhibits metallic properties, since a certain number of electrons are distributed at the Fermi level.
- As compared with the elastic constants of Bi2O2Se, the calculated elastic constants C11 = 143.17 GPa, C12 = 63.39 GPa, C33 = 106.87 GPa, C44 = 11.96 GPa and C66 = 53.74 GPa for Bi2O2Se0.875Cl0.125 are reduced by 10.18%, 13.81%, 11.88%, 10.81%, and 6.88%, respectively, while the calculated value of C13 (46.38 GPa) is increased by 4.84%. These results suggest that Cl doping has remarkable effects on the mechanical properties of Bi2O2Se. Both the doped and undoped Bi2O2Se satisfy the criteria of mechanical stability and exhibit elastic anisotropy.
- The Cl doping leads to a reduction of 7.40%, 11.46%, and 11.05% in the bulk modulus, shear modulus, and Young’s modulus of Bi2O2Se, respectively, suggesting that Cl doping leads to a more plastic deformation of Bi2O2Se, which could help to prevent cracking under extreme temperature gradients.
- The calculated B/G value of Bi2O2Se0.875Cl0.125 is 2.94, which is 4.63% higher than that of pure Bi2O2Se, indicating that Cl doping enhances the ductility of Bi2O2Se.
- The calculated Debye temperature θ of Bi2O2Se0.875Cl0.125 is 212.5 K, which is 11.6 K lower than that of pure Bi2O2Se (224.1 K). This lower Debye temperature helps to improve the toughness and processability of Bi2O2Se.
- The lattice thermal conductivity of both Bi2O2Se and Bi2O2Se0.875Cl0.125 decreases with increasing temperature. Cl doping reduces the lattice thermal conductivity of Bi2O2Se considerably. For example, the lattice thermal conductivity of Bi2O2Se0.875Cl0.125 at 300 K is 1.29 W/mK, which is 23.21% lower than that of pure Bi2O2Se (1.68 W/mK). The lower lattice thermal conductivity is beneficial in inhibiting heat transfer and minimizing thermal energy loss.
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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a0 | c0 | Volume | <Bi-O> | <Bi-Se> | ||
---|---|---|---|---|---|---|
Bi2O2Se | Our cal. | 3.917 | 12.357 | 189.592 | 2.337 | 3.311 |
Exp. [23] | 3.88 | 12.16 | 183.06 | --- | --- | |
Other cal. [22] | 3.90 | 12.39 | 188.45 | --- | --- | |
Bi2O2Se0.875Cl0.125 | Our cal. | 3.946 | 12.287 | 191.320 | 2.339 | 3.336 |
Compounds | C11 | C12 | C13 | C33 | C44 | C66 | |
---|---|---|---|---|---|---|---|
Bi2O2Se | Our Cal. | 159.39 | 73.55 | 44.24 | 121.28 | 13.41 | 57.71 |
Other Cal. [8] | 155.48 | 71.56 | 43.47 | 119.01 | 11.23 | 56.41 | |
Bi2O2Se0.875Cl0.125 | Our Cal. | 143.17 | 63.39 | 46.38 | 106.87 | 11.96 | 53.74 |
Compounds | B | G | E | |
---|---|---|---|---|
Bi2O2Se | Our Cal. | 83.21 | 29.59 | 79.36 |
Other Cal. [8] | 81.42 | 27.38 | 73.56 | |
Other Cal. [10] | --- | --- | --- | |
Exp. [40] | --- | --- | 66 | |
Exp. [41] | 71.5 | --- | --- | |
Bi2O2Se0.875Cl0.125 | Our Cal. | 77.05 | 26.20 | 70.59 |
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Li, B.; Qi, H.; Li, M.; Zu, X.; Qiao, L.; Xiao, H. The Effects of Chlorine Doping on the Mechanical Properties of Bi2O2Se. Crystals 2023, 13, 1492. https://doi.org/10.3390/cryst13101492
Li B, Qi H, Li M, Zu X, Qiao L, Xiao H. The Effects of Chlorine Doping on the Mechanical Properties of Bi2O2Se. Crystals. 2023; 13(10):1492. https://doi.org/10.3390/cryst13101492
Chicago/Turabian StyleLi, Buda, Hangbo Qi, Menglu Li, Xiaotao Zu, Liang Qiao, and Haiyan Xiao. 2023. "The Effects of Chlorine Doping on the Mechanical Properties of Bi2O2Se" Crystals 13, no. 10: 1492. https://doi.org/10.3390/cryst13101492