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Predicted CsSi Compound: A Promising Material for Photovoltaic Applications
摘要： Exploration of photovoltaics materials has received enormous interest in a wide range of both fundamental and applied research. Therefore, in this work, we identify a CsSi compound with a Zintl phase for a promising candidate of photovoltaic materials by using global structure prediction method. Electronic structure calculations indicate that this phase possesses a quasi-direct band gap of 1.45 eV, suggesting that its optical properties could be superior to diamond-Si for capturing sunlight from the visible to the ultraviolet range. In addition, a novel silicon allotrope is obtained by removing Cs atoms from this CsSi compound. The superconducting critical temperature of this phase was estimated as a Tc of 9 K in terms of a substantial density of states at the Fermi level. Our findings represent a new promising CsSi material for photovoltaic applications, as well as a potential precursor of a superconducting silicon allotrope.
关键词： Zintl phase,quasi-direct band gap,photovoltaics,superconducting silicon allotrope,CsSi compound
更新于2025-09-23 15:21:01
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Silicene Quantum Dots Confined in Few-Layer Siloxene Nanosheets for Blue Light-Emitting Diodes
摘要： Two-dimensional silicon-based materials have unique physical and chemical properties due to high surface area and quantum confinement effects. Herein, a topochemical reaction method is used for preparing silicene quantum dots confined in few layer siloxene nanosheets with FeCl3?6H2O as oxidant, which shows thickness less than 2 nm. The experimentally prepared siloxene nanosheets are dispersible, with silicene quantum dots having average diameter less than 5 nm. The silicene quantum dots are self-organized through the oxidation of FeCl3, showing unique optical properties of blue emission. The UV-visible absorption and PL emission spectra indicate the quasi-direct band gap transition to the emission. Besides, the few-layer siloxene nanosheets with silicene quantum dots have a radiative lifetime of 1.098 ns at an emission wavelength of 435 nm, which derives from the quasi-direct band transition of silicene quantum dots. Such two-dimensional nanosheets of silicon possess potential applications for the emitting layer materials of blue light-emitting diodes (LED).
关键词： topochemical reaction,silicene quantum dot,photoluminescence,siloxene,quasi-direct band gap
更新于2025-09-12 10:27:22