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Exploration of AB3Si3 (A = Na/K/Rb/Cs) compounds under moderate pressure
Cui, Xiangyue1,2; Zhang, Miao1; Gao, Lili1
2023-08-14
Source PublicationPhysical Chemistry Chemical Physics
ISSN1463-9076
Volume25Issue:35Pages:23847-23854
Abstract

We discovered the composition of ternary ABSi (A = Na/K/Rb/Cs) compounds in the moderate pressure range of 0-100 GPa using first-principles structural prediction and systematically analyzed their structures, stability, electronic and optical properties within the framework of density functional theory. The ABSi compounds exhibit a diverse phase diagram, including nine structures that are selected based on formation energies, along with a known clathrate RbBSi structure with Pm3̄n symmetry. All predicted phases are thermodynamically and dynamically stable within the studied pressure range. In particular, the KBSi compound with a direct band gap of 1.0 eV is identified as a promising candidate for photovoltaic materials beyond silicon-based materials, among which boron atoms form a unique regular octahedral structure; in contrast, NaBSi and RbBSi compounds are shown to have metallicity. Our findings enrich crystal structures of alkali-metal borosilicides and provide valuable insights into their potential applications.

DOI10.1039/d3cp02930a
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:001063801700001
PublisherROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Scopus ID2-s2.0-85170266754
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Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorZhang, Miao; Gao, Lili
Affiliation1.Department of Physics, School of Sciences, Beihua University, Jilin, 132013, China
2.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Macao
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Cui, Xiangyue,Zhang, Miao,Gao, Lili. Exploration of AB3Si3 (A = Na/K/Rb/Cs) compounds under moderate pressure[J]. Physical Chemistry Chemical Physics, 2023, 25(35), 23847-23854.
APA Cui, Xiangyue., Zhang, Miao., & Gao, Lili (2023). Exploration of AB3Si3 (A = Na/K/Rb/Cs) compounds under moderate pressure. Physical Chemistry Chemical Physics, 25(35), 23847-23854.
MLA Cui, Xiangyue,et al."Exploration of AB3Si3 (A = Na/K/Rb/Cs) compounds under moderate pressure".Physical Chemistry Chemical Physics 25.35(2023):23847-23854.
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