Structural and electronic properties of BaSi2(100) thin film on Si(111) substrate

Autor:	Jian-Tao Wang, Xiao-Xian Zhu, Jun-Shuai Chai
Rok vydání:	2020
Předmět:	Materials science Condensed matter physics Band gap business.industry 020502 materials Mechanical Engineering Ab initio Dangling bond Charge density 02 engineering and technology Substrate (electronics) Semiconductor 0205 materials engineering Mechanics of Materials General Materials Science Thin film business Molecular beam epitaxy
Zdroj:	Journal of Materials Science. 55:9483-9492
ISSN:	1573-4803 0022-2461
DOI:	10.1007/s10853-020-04685-5
Popis:	BaSi2, which can be grown on Si(111) substrate by molecular beam epitaxy experimentally, holds great promise for solar-cells. Here, we report a detailed ab initio study on the structural and electronic properties of BaSi2(100) thin films on Si(111) substrate. A high stable interface structure with bond breaking of Si4-tetrahedra at interface is obtained by ab initio molecular-dynamics simulations. We find that the bond breaking of Si4-tetrahedra at interface play a key role to saturate the dangling bonds of Si(111) substrate. Electronic band structures and band-decomposed charge density distributions reveal that such BaSi2(100) thin film structures are semiconductor with an interface band gap of 0.71–0.75 eV and a large surface band gap of 1.17–1.27 eV, closing to the bulk BaSi2 band gap of 1.25 eV. These results provide an excellent explanation for the recent experimental observations on the BaSi2-based thin films on Si(111) substrate.
Databáze:	OpenAIRE
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