Electronic band structure and magnetic states of zigzag graphene nanoribbons: quantum chemical calculations

Poklonski, N. A.; Kislyakov, Е. F.; Вырко, С. А.; Bubel, O. N.; Ratkevich, S. V.

doi:10.1117/1.jnp.6.061712

Cited by 15 publications

(7 citation statements)

References 24 publications

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“…The constituent materials of simulated graphene field effect transistor are armchair graphene nanoribbons (AGNR) and zigzag graphene nanoribbons (ZGNR). The termination pattern of the edge of these structures defines the type of nanoribbon either armchair edge or zigzag edge, as shown in Figure 1 [38]. The structure shown in Figure 1a is zigzag nanoribbon because the termination edge forms a zigzag pattern.…”

Section: Graphene Armchair and Zigzag Nanoribbonsmentioning

confidence: 99%

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Simulations of Graphene Nanoribbon Field Effect Transistor for the Detection of Propane and Butane Gases: A First Principles Study

2020

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During the last few years graphene has emerged as a potential candidate for electronics and optoelectronics applications due to its several salient features. Graphene is a smart material that responds to any physical change in its surrounding environment. Graphene has a very low intrinsic electronic noise and it can detect even a single gas molecule in its proximity. This property of graphene makes is a suitable and promising candidate to detect a large variety of organic/inorganic chemicals and gases. Typical solid state gas sensors usually requires high operating temperature and they cannot detect very low concentrations of gases efficiently due to intrinsic noise caused by thermal motion of charge carriers at high temperatures. They also have low resolution and stability issues of their constituent materials (such as electrolytes, electrodes, and sensing material itself) in harsh environments. It accelerates the need of development of robust, highly sensitive and efficient gas sensor with low operating temperature. Graphene and its derivatives could be a prospective replacement of these solid-state sensors due to their better electronic attributes for moderate temperature applications. The presence of extremely low intrinsic noise in graphene makes it highly suitable to detect a very low concentration of organic/inorganic compounds (even a single molecule ca be detected with graphene). In this article, we simulated a novel graphene nanoribbon based field effect transistor (FET) and used it to detect propane and butane gases. These are flammable household/industrial gases that must be detected to avoid serious accidents. The effects of atmospheric oxygen and humidity have also been studied by mixing oxygen and water molecules with desired target gases (propane and butane). The change in source-to-drain current of FET in the proximity of the target gases has been used as a detection signal. Our simulated FET device showed a noticeable change in density of states and IV-characteristics in the presence of target gas molecules. Nanoscale simulations of FET based gas sensor have been done in Quantumwise Atomistix Toolkit (ATK). ATK is a commercially available nanoscale semiconductor device simulator that is used to model a large variety of nanoscale devices. Our proposed device can be converted into a physical device to get a low cost and small sized integrated gas sensor.

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Section: Graphene Armchair and Zigzag Nanoribbonsmentioning

confidence: 99%

“…Schematic of (a) zigzag graphene nanoribbon; (b) armchair graphene nanoribbon reproduced from[38] with permission from SPIE publishers, 2012.…”

mentioning

confidence: 99%

Simulations of Graphene Nanoribbon Field Effect Transistor for the Detection of Propane and Butane Gases: A First Principles Study

2020

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“…This simulated structure is an extension to our previously published work [35]. Termination of infinite graphene layers into finite structures results into two types of nanoribbons [36]. Depending on the termination sequence of the edge, they are categorized into armchair and zigzag nanoribbons, as shown in Figure 2.…”

Section: Methodsmentioning

confidence: 77%

First Principles Simulations of Phenol and Methanol Detector Based on Pristine Graphene Nanosheet and Armchair Graphene Nanoribbons

Rashid

Koel

Rang

2019

Sensors

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Over the last decade graphene based electronic devices have attracted the interest of researchers due to their exceptional chemical, electrical and optical properties. Graphene is very sensitive to any physical changes in its surrounding environment and, inherently, has very low electronic noise. This property of graphene makes it a suitable candidate for sensor applications. The purpose of the work presented in this article is to demonstrate the ability of graphene derivatives to detect toxic organic compounds like phenol and methanol. A novel method for the detection of organic compounds (phenol and methanol) has been introduced in this article. In this method, a change in the photocurrent, as well as electric current, have been used as detection signals to improve the sensor accuracy and selectivity for specific target molecules. A nanoscale electronic device simulator, Quantumwise Atomistix Toolkit (ATK), has been used to simulate graphene nanosheet and armchair graphene nanoribbon based sensors. Devices density of states (DOS), current–voltage curves and photocurrent curves have been calculated with the ATK simulator. In the proximity of target molecules, a significant change in DOS, electric current and photocurrent have been observed. The simulated graphene based structures can be converted into physical sensors to obtain a low cost, small sized, integrated sensing device.

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Section: Introduction 2 Results and Discussion Carbon Nanoscroll Is A Single Graphene Layer Rolledmentioning

confidence: 99%

“…The coordinates of carbon atom of a zigzag provided in [6]. The atom coordinates in [6] were ini-nanoribbon, which is rolled into a nanoscroll, are tially set using translation algorithms and then refined determined by the three indices: the first index q corby the full geometry optimization of nanoribbons. In reS ponds to two atoms in graphene unit cell and takes the present work we propose a simple algorithm to the values A or B the seC ond index i is the number of define the Cartesian coordinates of the atoms of a carthe grap hene unit cell along the length L of the bon nanoscroll to use them in quantum chemical cal-nanoribbon, and the third indexy is the number of the culations.…”

Section: Introduction 2 Results and Discussion Carbon Nanoscroll Is A Single Graphene Layer Rolledmentioning

confidence: 99%

Quantum Chemical Calculations of Carbon Nanoscroll Energy Rolled from Zigzag Graphene Nanoribbon

et al. 2020

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Using the semi-empirical quantum chemical PM3 method the energies of carbon nanoscrolls formed from flat zigzag graphene nanoribbons 46zGNR and 70zGNR are calculated. For this purpose a simple algorithm to define the Cartesian coordinates of the atoms of a carbon nanoscroll is proposed. The dependences of the energy of the nanoscrolls relative to the energy of the corresponding flat nanoribbon on the inner radius of nanoscroll obtained using both the quantum chemical calculations and the semi-classical analytical model shows the bistability of the system. This shows promise for nanoscroll-based nanoelectromechanical systems.

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Electronic band structure and magnetic states of zigzag graphene nanoribbons: quantum chemical calculations

Cited by 15 publications

References 24 publications

Simulations of Graphene Nanoribbon Field Effect Transistor for the Detection of Propane and Butane Gases: A First Principles Study

Simulations of Graphene Nanoribbon Field Effect Transistor for the Detection of Propane and Butane Gases: A First Principles Study

First Principles Simulations of Phenol and Methanol Detector Based on Pristine Graphene Nanosheet and Armchair Graphene Nanoribbons

Quantum Chemical Calculations of Carbon Nanoscroll Energy Rolled from Zigzag Graphene Nanoribbon

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