کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5496961 | 1399877 | 2017 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
High-efficient physical adsorption and detection of formaldehyde using Sc- and Ti-decorated graphdiyne
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
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چکیده انگلیسی
In sensitive analysis, the ultimate limit is to achieve reliable detection on trace amount of molecules. In this work, Sc- and Ti-decorated graphdiyne were proposed as promising materials for high-efficient molecular detection. Using density functional theory calculations, we investigated the electronic response of single Sc- and Ti-atom-decorated graphdiyne to HCHO (as a typical air pollutant). Thermodynamic analysis predicted that Sc or Ti adatom could be stabilized on the corner sites of single-layer graphdiyne sheet, with migration barriers high enough to prevent Sc or Ti adatom aggregation. The adsorption of HCHO on Sc- or Ti-decorated graphdiyne was found stronger than on pristine graphene or graphdiyne, which provides a prerequisite for molecular sensing. The electronegativity of HCHO leads to strong electronic attraction from Sc or Ti adatom to HCHO, resulting in a remarkable decrease of carrier density in graphdiyne. On Ti-decorated graphdiyne, the electronic attraction of HCHO appears to be stronger than on Sc-decorated graphdiyne and changes the system from metal to n-doped semiconductor. Quantum transport calculations show a decrease of current caused by the adsorbed HCHO. The results systematically exhibit the electronic response of Sc- or Ti-decorated graphdiyne to HCHO and suggest them as promising materials for molecule detection.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 381, Issue 9, 3 March 2017, Pages 879-885
Journal: Physics Letters A - Volume 381, Issue 9, 3 March 2017, Pages 879-885
نویسندگان
Xi Chen, Pengfei Gao, Lei Guo, Yanni Wen, Dangqi Fang, Baihua Gong, Yang Zhang, Shengli Zhang,