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Title: Vacancies and dopants in two-dimensional tin monoxide: an ab initio study
Authors: Kripalani, Devesh Raju
Sun, Ping-Ping
Lin, Pamela
Xue, Ming
Zhou, Kun
Keywords: Engineering::Mechanical engineering
Engineering::Environmental engineering
Issue Date: 2021
Source: Kripalani, D. R., Sun, P., Lin, P., Xue, M. & Zhou, K. (2021). Vacancies and dopants in two-dimensional tin monoxide: an ab initio study. Applied Surface Science, 538, 147988-.
Project: RG174/15
Journal: Applied Surface Science
Abstract: Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations and strain field analysis, this study investigates the structural dynamics of oxygen (O) vacancies in monolayer SnO and their functionalization by complementary lightweight dopants, namely C, Si, N, P, S, F, Cl, H and H₂. Our results show that O vacancies are the dominant native defect under Sn-rich growth conditions with active diffusion characteristics that are comparable to that of graphene vacancies. Depending on the choice of substitutional species and its concentration within the material, significant opportunities are revealed in the doped-SnO system for facilitating n/p-type tendencies, work function reduction, and metallization of the monolayer. N and F dopants are found to demonstrate superior mechanical compatibility with the host lattice, with F being especially likely to take part in substitution and lead to degenerately doped phases with high open-air stability. The findings reported here suggest that post-growth filling of O vacancies in Sn-rich conditions presents a viable channel for doping 2D tin monoxide, opening up new avenues in harnessing defect-engineered SnO nanostructures for emergent technologies.
ISSN: 0169-4332
DOI: 10.1016/j.apsusc.2020.147988
Schools: School of Mechanical and Aerospace Engineering 
Organisations: Infineon Technologies Asia Pacific Pte Ltd
Research Centres: Nanyang Environment and Water Research Institute 
Environmental Process Modelling Centre 
Rights: © 2020 Elsevier B.V. All rights reserved.
Fulltext Permission: none
Fulltext Availability: No Fulltext
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