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Article: First principles study of the gas sensing 2D GeTe: atomic, electronic and transport properties
Title | First principles study of the gas sensing 2D GeTe: atomic, electronic and transport properties |
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Authors | |
Keywords | 2D GeTe electronic structures gas adsorption I-V curves NO sensor |
Issue Date | 2018 |
Publisher | Institute of Physics Publishing. The Journal's web site is located at http://www.iop.org/Journals/jpd |
Citation | Journal of Physics D: Applied Physics, 2018, v. 51 n. 34, p. article no. 345304 How to Cite? |
Abstract | 2D GeTe has been predicted to be a promising ferroelectric and channel material due to its excellent electronic, optical, and excitonic properties. Here, using density functional theory in combination with the non-equilibrium Green's function method, we demonstrate the potential application of GeTe in NO sensor. It is found that the top sites of Ge atoms are the preferential adsorption sites for all considered gas molecules. The calculated adsorption energy of NO molecule is the largest, which is explained by both the quantitative Bader charge results and the charge density difference and electron localization function. The high selectivity and sensitivity of the 2D GeTe to NO molecule are demonstrated through comparing the band structures and density of states of GeTe before and after molecules adsorption. The distinct I–V responses show a significant current increase after the adsorption of NO, confirming the high sensitivity and selectivity for NO detection. A faster recovery speed of GeTe comparing to other sensors is also demonstrated. Our results highlight the potential application of GeTe as an efficient gas sensor for identifying NO molecules. |
Persistent Identifier | http://hdl.handle.net/10722/272233 |
ISSN | 2023 Impact Factor: 3.1 2023 SCImago Journal Rankings: 0.681 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Zhang, X | - |
dc.contributor.author | Chen, Y | - |
dc.contributor.author | Yang, Z | - |
dc.date.accessioned | 2019-07-20T10:38:17Z | - |
dc.date.available | 2019-07-20T10:38:17Z | - |
dc.date.issued | 2018 | - |
dc.identifier.citation | Journal of Physics D: Applied Physics, 2018, v. 51 n. 34, p. article no. 345304 | - |
dc.identifier.issn | 0022-3727 | - |
dc.identifier.uri | http://hdl.handle.net/10722/272233 | - |
dc.description.abstract | 2D GeTe has been predicted to be a promising ferroelectric and channel material due to its excellent electronic, optical, and excitonic properties. Here, using density functional theory in combination with the non-equilibrium Green's function method, we demonstrate the potential application of GeTe in NO sensor. It is found that the top sites of Ge atoms are the preferential adsorption sites for all considered gas molecules. The calculated adsorption energy of NO molecule is the largest, which is explained by both the quantitative Bader charge results and the charge density difference and electron localization function. The high selectivity and sensitivity of the 2D GeTe to NO molecule are demonstrated through comparing the band structures and density of states of GeTe before and after molecules adsorption. The distinct I–V responses show a significant current increase after the adsorption of NO, confirming the high sensitivity and selectivity for NO detection. A faster recovery speed of GeTe comparing to other sensors is also demonstrated. Our results highlight the potential application of GeTe as an efficient gas sensor for identifying NO molecules. | - |
dc.language | eng | - |
dc.publisher | Institute of Physics Publishing. The Journal's web site is located at http://www.iop.org/Journals/jpd | - |
dc.relation.ispartof | Journal of Physics D: Applied Physics | - |
dc.rights | Journal of Physics D: Applied Physics. Copyright © Institute of Physics Publishing. | - |
dc.rights | This is an author-created, un-copyedited version of an article published in [insert name of journal]. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://dx.doi.org/[insert DOI]. | - |
dc.subject | 2D GeTe | - |
dc.subject | electronic structures | - |
dc.subject | gas adsorption | - |
dc.subject | I-V curves | - |
dc.subject | NO sensor | - |
dc.title | First principles study of the gas sensing 2D GeTe: atomic, electronic and transport properties | - |
dc.type | Article | - |
dc.identifier.email | Chen, Y: yuechen@hku.hk | - |
dc.identifier.authority | Chen, Y=rp01925 | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1088/1361-6463/aad45a | - |
dc.identifier.scopus | eid_2-s2.0-85051572251 | - |
dc.identifier.hkuros | 298942 | - |
dc.identifier.volume | 51 | - |
dc.identifier.issue | 34 | - |
dc.identifier.spage | article no. 345304 | - |
dc.identifier.epage | article no. 345304 | - |
dc.identifier.isi | WOS:000440623800001 | - |
dc.publisher.place | United Kingdom | - |
dc.identifier.issnl | 0022-3727 | - |