Novel bismuthene nanotubes to detect NH3, NO2 and PH3 gas molecules - A first-principles insight

被引：42

作者：

Snehha, P. ^{[1
]}

Nagarajan, V ^{[2
]}

Chandiramouli, R. ^{[2
]}

机构：

[1] SASTRA Deemed Univ, Sch Comp, Tirumalaisamudram 613401, Thanjavur, India

[2] SASTRA Deemed Univ, Sch Elect & Elect Engn, Tirumalaisamudram 613401, Thanjavur, India

来源：

CHEMICAL PHYSICS LETTERS | 2018年 / 712卷

关键词：

Bismuthene; Nanosensor; Adsorption; Charge transfer; Energy gap; GENERALIZED GRADIENT APPROXIMATION; ELECTRONIC-PROPERTIES; ADSORPTION BEHAVIOR; AB-INITIO; SENSOR; STABILITY; DFT; NANOSHEETS; GERMANENE; SILICENE;

D O I：

10.1016/j.cplett.2018.09.068

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the present work, using generalized gradient approximation (GGA) in accordance with the Perdew-Burke-Ernzerhof (PBE) functional we studied the adsorption of three harmful gas molecules namely ammonia (NH3), nitrogen dioxide (NO2) and phosphine (PH3) on the surface of the bismuthene nanotube (BiNT). We studied the response of BiNT as a chemi-resistor sensor for NH3, NO2 and PH3 gas molecules with regards to three essential features, namely energy gap variation, Bader charge transfer as well as the adsorption energy. Our results demonstrate that BiNT can indeed be successfully used as a chemical nanosensor for detection of NH3, NO2, and PH3 molecules.

引用

页码：102 / 111

页数：10

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