Novel gamma arsenene nanosheets as sensing medium for vomiting agents: A first-principles research

被引：23

作者：

Swetha, Baswa ^{[1
]}

Nagarajan, V ^{[1
]}

Soltani, Alireza ^{[2
]}

Chandiramouli, R. ^{[1
]}

机构：

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

[2] Golestan Univ Med Sci, Golestan Rheumatol Res Ctr, Gorgan, Golestan, Iran

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2020年 / 1185卷

关键词：

Gamma arsenene; Nanosheet; Vomiting agents; Adsorption; Charge transfer; CYANOGEN CHLORIDE; NITRIDE NANOTUBES; ADSORPTION; SENSOR; STABILITY; SENSITIVITY; NANORIBBON; MOLECULES; VAPORS; RANGE;

D O I：

10.1016/j.comptc.2020.112876

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：

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.

引用

页数：12

共 68 条

[1] Recent advances in synthesis, properties, and applications of phosphorene [J].

Akhtar, Meysam ;

Anderson, George ;

Zhao, Rong ;

Alruqi, Adel ;

Mroczkowska, Joanna E. ;

Sumanasekera, Gamini ;

Jasinski, Jacek B. .

NPJ 2D MATERIALS AND APPLICATIONS, 2017, 1

[2] Effects of adatoms and physisorbed molecules on the physical properties of antimonene [J].

Akturk, O. Uzengi ;

Akturk, E. ;

Ciraci, S. .

PHYSICAL REVIEW B, 2016, 93 (03)

[3] Single-layer crystalline phases of antimony: Antimonenes [J].

Akturk, O. Uzengi ;

Ozcelik, V. Ongun ;

Ciraci, S. .

PHYSICAL REVIEW B, 2015, 91 (23)

[4] Silicene as a new potential DNA sequencing device [J].

Amorim, Rodrigo G. ;

Scheicher, Ralph H. .

NANOTECHNOLOGY, 2015, 26 (15)

[5] Water Splits To Degrade Two-Dimensional Group-IV Monochalcogenides in Nanoseconds [J].

Barraza-Lopez, Salvador ;

Kaloni, Thaneshwor P. .

ACS CENTRAL SCIENCE, 2018, 4 (10) :1436-1446

[6] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[7] Ammonia monitoring by carbon nitride nanotubes: A density functional study [J].

Beheshtian, Javad ;

Noei, Maziar ;

Soleymanabadi, Hammed ;

Peyghan, Ali Ahmadi .

THIN SOLID FILMS, 2013, 534 :650-654

[8] Silicene nanosheet to discriminate the quality of pear fruit based on volatiles adsorption - a DFT application [J].

Bhavadharani, R. Keerthi ;

Nagarajan, V ;

Chandiramouli, R. .

CONDENSED MATTER PHYSICS, 2019, 22 (03)

[9] Methyl and Ethyl mercaptan molecular adsorption studies on novel Kagome arsenene nanosheets - A DFT outlook [J].

Bhuvaneswari, R. ;

Nagarajan, V ;

Chandiramouli, R. .

PHYSICA B-CONDENSED MATTER, 2020, 586 (586)

[10] Novel ε-phosphorene nanosheet device for the detection of tear gas molecules ? A first -principles research [J].

Bhuvaneswari, R. ;

Maria, J. Princy ;

Nagarajan, V. ;

Chandiramouli, R. .

CHEMICAL PHYSICS LETTERS, 2020, 747

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