Residential College | false |
Status | 已發表Published |
Exploration of AB3Si3 (A = Na/K/Rb/Cs) compounds under moderate pressure | |
Cui, Xiangyue1,2; Zhang, Miao1; Gao, Lili1 | |
2023-08-14 | |
Source Publication | Physical Chemistry Chemical Physics |
ISSN | 1463-9076 |
Volume | 25Issue: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. |
DOI | 10.1039/d3cp02930a |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Chemistry ; Physics |
WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
WOS ID | WOS:001063801700001 |
Publisher | ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND |
Scopus ID | 2-s2.0-85170266754 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Zhang, Miao; Gao, Lili |
Affiliation | 1.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 Affilication | INSTITUTE 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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