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/d1cp05787a | DOI Listing |
Phys Chem Chem Phys
December 2024
Siyuan Laboratory, Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials, Guangdong Provincial Engineering Technology Research Center of Vacuum Coating Technologies and New Energy Materials, Department of Physics, College of Physics & Optoelectronic Engineering, Jinan University, Guangzhou 510632, China.
In spite of the considerable advancements achieved in enhancing the power conversion efficiency (PCE) of lead-based all-inorganic perovskite solar cells, there persists a need for materials that are both more stable and environmentally friendly. This investigation systematically explores the structural and thermodynamic stability, and electronic properties of Ge-based all-inorganic perovskite CsGeX (X = Cl, Br, I) in two space groups, 3̄ and 3, utilizing first-principles calculations. Introducing the novel concept of the "imaginary frequency coefficient" alongside the tolerance factor and stabilizing the chemical potential window, we collectively characterize the stability of CsGeX based on the phonon spectrum and phonon density of states calculations.
View Article and Find Full Text PDFJ Phys Condens Matter
May 2024
Department of Physics, Physical Sciences Research Center (PSRC), Pachhunga University College, Mizoram University, Aizawl 796001, India.
Recent studies have reported that lead-halide perovskites are the most efficient energy-harvesting materials. Regardless of their high-output energy and structural stability, lead-based products have risk factors due to their toxicity. Therefore, lead-free perovskites that offer green energy are the expected alternatives.
View Article and Find Full Text PDFNano Lett
May 2024
Department of Chemistry, University of California, Berkeley, California 94720, United States.
The development of large-scale, high-quality ferroelectric semiconductor nanowire arrays with interesting light-emitting properties can address limitations in traditional wide-bandgap ferroelectrics, thus serving as building blocks for innovative device architectures and next-generation high-density optoelectronics. Here, we investigate the optical properties of ferroelectric CsGeX (X = Br, I) halide perovskite nanowires that are epitaxially grown on muscovite mica substrates by vapor phase deposition. Detailed structural characterizations reveal an incommensurate heteroepitaxial relationship with the mica substrate.
View Article and Find Full Text PDFPhys Chem Chem Phys
March 2022
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.
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.
View Article and Find Full Text PDFJ Phys Chem Lett
February 2022
Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada.
Metal halide perovskites remain top candidates for higher-performance photovoltaic devices, but concerns about leading lead-based materials remain. Ge perovskites remain understudied for use in solar cells compared to their Sn-based counterparts. In this work, we undertake a combined Ge and Cs solid-state Nuclear Magnetic Resonance (NMR) spectroscopy and density functional theory (DFT) study of the bulk CsGeX (X = Cl, Br, or I) series.
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