NDLI: Adsorption Behaviors of Chlorosilanes, HCl, and H<sub>2</sub> on the Si(100) Surface: A First-Principles Study.

Please wait, while we are loading the content...

Adsorption Behaviors of Chlorosilanes, HCl, and H₂ on the Si(100) Surface: A First-Principles Study.

Content Provider	Europe PMC
Author	Wang, Yajun Nie, Zhifeng Guo, Qijun Song, Yumin Liu, Li
Copyright Year	2022
Abstract	The hydrochlorinationprocess is a necessary technologicalstepfor the production of polycrystalline silicon using the Siemens method.In this work, the adsorption behaviors of silicon tetrachloride (SiCl4), silicon dichloride (SiCl2), dichlorosilane (SiH2Cl2), trichlorosilane (SiHCl3), HCl,and H2 on the Si(100) surface were investigated by first-principlescalculations. The different adsorption sites and adsorption orientationswere taken into account. The adsorption energy, charge transfer, andelectronic properties of different adsorption systems were systematicallyanalyzed. The results show that all of the molecules undergo dissociativechemisorption at appropriate adsorption sites, and SiHCl3 has the largest adsorption strength. The analysis of charge transferindicates that all of the adsorbed molecules behave as electron acceptors.Furthermore, strong interactions can be found between gas moleculesand the Si(100) surface as proved by the analysis of electronic properties.In addition, SiCl2 can be formed by the dissociation ofSiCl4, SiH2Cl2, and SiHCl3. The transformation process from SiCl4 to SiCl2 is exothermic without any energy barrier. While SiH2Cl2 and SiHCl3 can be spontaneously dissociated intoSiHCl2, SiHCl2 should overcome about 110 kJ/molenergy barrier to form SiCl2. Our works can provide theoreticalguidance for hydrochlorination of SiCl4 in the experimentalmethod.
Journal	ACS Omega
Volume Number	7
PubMed Central reference number	PMC9686198
Issue Number	46
PubMed reference number	36440113
e-ISSN	24701343
DOI	10.1021/acsomega.2c04502
Language	English
Publisher	American Chemical Society
Publisher Date	2022-11-10
Access Restriction	Open
Rights License	Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). © 2022 The Authors. Published by American Chemical Society
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

Central Library (ISO-9001:2015 Certified)
Indian Institute of Technology Kharagpur
Kharagpur, West Bengal, India | PIN - 721302

See location in the Map
03222 282435
Mail: support@ndl.gov.in

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in