Strain-induced bandgap engineering in CsGeX (X = I, Br or Cl) perovskites: insights from first-principles calculations.

Phys Chem Chem Phys

Shandong Provincial Key Laboratory of Optics and Photonic Device, Collaborative Innovation Center of Light Manipulations and Applications, School of Physics and Electronics, Shandong Normal University, Jinan 250014, China.

Published: March 2022

Based on density functional theory and following first-principles methods, this paper investigated the electronic structures, densities of states, effective masses of electrons and holes, and optical properties of CsGeX (X = I, Br or Cl) perovskites under triaxial strains of -4% to 4%. The calculated results show that the tuning range of the bandgaps of the CsGeI, CsGeBr, and CsGeCl perovskites are 1.16 eV, 1.64 eV, and 1.63 eV, respectively. This result shows that the bandgap of the CsGeX perovskite is tuned over the entire visible spectrum by applying strain. Also, it is found that the change of the bandgap is caused by the change of the Ge-X long bond. Besides, the optimal bandgaps of CsGeI and CsGeBr can be achieved by applying compressive strains, providing theoretical support for adjusting the bandgaps of CsGeX perovskites. The effective masses of electrons and holes of CsGeX perovskites decrease gradually with the strains changing from 4% to -4%, which is conducive to the transmission of electrons and holes. In addition, the optical properties of CsGeX perovskites change from redshifted to blueshifted under different strains.

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http://dx.doi.org/10.1039/d1cp05787aDOI Listing

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