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Novel gamma arsenene nanosheets as sensing medium for vomiting agents: A first-principles research
Computational and Theoretical Chemistry ( IF 3.0 ) Pub Date : 2020-06-01 , DOI: 10.1016/j.comptc.2020.112876
Baswa Swetha , V. Nagarajan , Alireza Soltani , R. Chandiramouli

For the first time, the investigation on gamma arsenene (GAs) nanosheet towards its structural firmness and electronic properties are scrutinized. We observed GAs nanosheet possesses semiconductor nature with band gap of 1.39 eV. Moreover, we used GAs nanosheet as a sensing substrate for vomiting agents, namely, diphenylchloroarsine (DA) and diphenylcyanoarsine (DC) molecules. Based on variation in band gap, Bader charge transfer, and adsorption energy we investigated the interaction of vomiting agents on GAs nanosheet. Also, the changes in the electronic characteristics of GAs nanosheets are observed with regard to the projected-density of states spectrum and band structure analysis. The findings show the evidence that novel GAs nanosheets can be used as a sensing medium for vomiting agents.



中文翻译:

新型γ砷纳米片作为呕吐剂的传感介质:一项第一性原理研究

首次详细审查了关于γ-砷(GAs)纳米片的结构牢固性和电子性能的研究。我们观察到GAs纳米片具有带隙为1.39 eV的半导体性质。此外,我们将GAs纳米片用作呕吐剂即二苯氯ar(DA)和二苯氰o(DC)分子的传感底物。基于带隙,Bader电荷转移和吸附能的变化,我们研究了呕吐剂在GAs纳米片上的相互作用。此外,关于状态光谱的投影密度和能带结构分析,观察到了GAs纳米片的电子特性的变化。该发现表明新的GAs纳米片可用作呕吐剂的传感介质的证据。

更新日期:2020-06-01
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