Predicted CsSi compound: a promising material for photovoltaic applications
| Autor: | Yuanye Tian, Yonghui Du, Lili Gao, Songbo Zhang, Xiangyue Cui, Dandan Zhang, Eva Zurek, Wenjing Li, Miao Zhang, Hanyu Liu |
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| Rok vydání: | 2020 |
| Předmět: |
Superconductivity
Materials science Silicon Band gap business.industry Fermi level General Physics and Astronomy chemistry.chemical_element 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology 01 natural sciences symbols.namesake chemistry Zintl phase Phase (matter) 0103 physical sciences symbols Density of states Optoelectronics Physical and Theoretical Chemistry 010306 general physics 0210 nano-technology business |
| Zdroj: | Physical Chemistry Chemical Physics. 22:11578-11582 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/d0cp01440k |
| Popis: | Exploration of photovoltaic materials has received enormous interest for a wide range of both fundamental and applied research. Therefore, in this work, we identify a CsSi compound with a Zintl phase as a promising candidate for photovoltaic material by using a 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 those of 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 (Tc) of this phase was estimated to be 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. |
| Databáze: | OpenAIRE |
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