A First Principle Approach to Design Gated p-i-n Nanodiode

2015 ◽  
Vol 36 ◽  
pp. 16-30 ◽  
Author(s):  
Debarati Dey ◽  
Pradipta Roy ◽  
Tamoghna Purkayastha ◽  
Debashis De
Keyword(s):  
Molecular Orbital ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Tunneling Current ◽  
Differential Resistance ◽  
Thermal Coefficient ◽  
First Principle ◽  
Seebeck Coefficients ◽  
Principle Density Functional Theory ◽  
Green Function Approach

Thanks to the world of nanotechnology; it is possible to build molecular nanodevices. In this paper, GaAs single nanowire molecular p-i-n diode is designed and its electronic transmission properties, Local Device Density of States, Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital plot and Negative Differential Resistance property are investigated from the atomic perspective using first principle Density Functional Theory-Non Equilibrium Green Function approach. This molecular structure is built and simulated in Virtual nanoLab atmosphere. The Negative Differential Resistance of the device is revealed through the current-voltage characteristics of the nanowire. The band-to-band tunneling current is observed for this p-i-n junction nanodiode. Thermal coefficient, Peltier co-efficient, and Seebeck coefficients at different gate bias are obtained. This nanowire GaAs molecular diode is attractive for the next generation low power nanodevice design. Electrical doping effect has been introduced in the wire without adding unambiguous dopants to the molecular wire.

Effects of different tailoring graphene electrodes on the rectification and negative differential resistance of molecular devices

2018 ◽  
Vol 32 (29) ◽  
pp. 1850323
Author(s):  
Ting Ting Zhang ◽  
Cai Juan Xia ◽  
Bo Qun Zhang ◽  
Xiao Feng Lu ◽  
Yang Liu ◽  
...  
Keyword(s):  
Electronic Transport ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Differential Resistance ◽  
Voltage Characteristic ◽  
Molecular Devices ◽  
Current Voltage Characteristic ◽  
Functional Theory ◽  
Current Voltage

The electronic transport properties of oligo p-phenylenevinylene (OPV) molecule sandwiched with symmetrical or asymmetric tailoring graphene nanoribbons (GNRs) electrodes are investigated by nonequilibrium Green’s function in combination with density functional theory. The results show that different tailored GNRs electrodes can modulate the current–voltage characteristic of molecular devices. The rectifying behavior can be observed with respect to electrodes, and the maximum rectification ratio can reach to 14.2 in the asymmetric AC–ZZ GNRs and ZZ–AC–ZZ GNRs electrodes system. In addition, the obvious negative differential resistance can be observed in the symmetrical AC-ZZ GNRs system.

An Ab Initio Study on Negative Differential Resistance in Pyrrole Trimer Molecular Device

2010 ◽  
Vol 152-153 ◽  
pp. 931-934
Author(s):  
Cai Juan Xia ◽  
Han Chen Liu ◽  
Qiu Ping Wang
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Differential Resistance ◽  
Resonance Peak ◽  
Molecular Device ◽  
Transmission Resonance ◽  
Functional Theory ◽  
Theoretical Results

The electronic transport properties of pyrrole trimer sandwiched between two electrodes are investigated by using nonequilibrium Green’s function formalism combined first-principles density functional theory. Theoretical results show that the system manifests negative differential resistance (NDR) behavior. A detailed analysis of the origin of negative differential resistance has been given by observing the shift in transmission resonance peak across the bias window with varying bias voltage.

Perfect spin-filter, spin-valve, switching and negative differential resistance in an organic molecular device with graphene leads

RSC Advances ◽  
2014 ◽  
Vol 4 (36) ◽  
pp. 18522-18528 ◽  
Author(s):  
Yun Ni ◽  
Kai-lun Yao ◽  
Chao-qun Tang ◽  
Guo-ying Gao ◽  
Hua-hua Fu ◽  
...  
Keyword(s):  
Quantum Transport ◽  
Negative Differential Resistance ◽  
Spin Valve ◽  
Differential Resistance ◽  
First Principle ◽  
Molecular Device ◽  
Spin Filter ◽  
Multiple Effect ◽  
Valve Switching

A multiple-effect organic molecular device for spintronics is proposed by performing first-principle quantum transport calculations.

Modulation of Low Bias Negative Differential Resistance in a Molecular Device by Adjusting Anchoring Groups

2014 ◽  
Vol 1070-1072 ◽  
pp. 479-482
Author(s):  
Li Hua Wang ◽  
Heng Fang Meng ◽  
Bing Jun Ding ◽  
Yong Guo
Keyword(s):  
Electronic Transport ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Function Method ◽  
Differential Resistance ◽  
Carbon Chain ◽  
Molecular Device ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Anchoring Groups

We investigate electronic transport properties of molecular device models constructed by a dipyrimidinyl–dimethyl molecule embedding in a carbon chain, which are then coupled to the gold electrodes through thiol or isocyanide group. Using the density functional theory combined with the nonequilibrium Green’s function method, negative differential resistance behaviors are observed in such molecular junctions. Most importantly, system with the isocyanide group can achieve a larger negative differential resistance at lower bias voltage (0.1V).

Spin Filter and Negative Differential Resistance in Carbon-Based Device with Defects

2017 ◽  
Vol 727 ◽  
pp. 427-431 ◽  
Author(s):  
Zhao Hui Gong ◽  
Tong Sheng Xia ◽  
Ya Xin Wang
Keyword(s):  
Negative Differential Resistance ◽  
Density Functional ◽  
Differential Resistance ◽  
Carbon Chain ◽  
Nitrogen Vacancy ◽  
Spin Filter ◽  
Vacancy Defects ◽  
Spintronic Devices ◽  
Potential Applications ◽  
Negative Differential Resistance Effect

In this work, we report the electronic transport properties of an atomic carbon chain sandwiched between two ferromagnetic zigzag graphene nanoribbon electrodes with symmetrical nitrogen-vacancy defects using the density functional theory combining with the non-equilibrium Green’s function method. Our results show that a perfect spin filter is observed with almost 100% spin polarization. Moreover, we also see the negative differential resistance effect from the spin-up current under a low positive voltage bias. These results may promise potential applications in spintronic devices with multi-function in the future.

scholarly journals Novel Insights into the Configurations of Lead(II)-Benzohydroxamic Acid Coordination Compounds in Aqueous: A Combined Experimental and Computational Study

2018 ◽  
Author(s):  
Jianyong He ◽  
Haisheng Han ◽  
Chenyang Zhang ◽  
Dandan Yuan ◽  
Mengjie Tian ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
First Principle ◽  
X Ray Diffraction ◽  
Esi Ms ◽  
Benzohydroxamic Acid ◽  
Vis Spectroscopy ◽  
Experimental Approaches ◽  
Principle Density Functional Theory

Novel collector lead(II)-benzohydroxamic acid (Pb [II]-BHA) complexes in aqueous solution were characterized by using experimental approaches, including Fourier-transform infrared spectroscopy (FTIR), powder X-ray diffraction spectroscopy (PXRD), Ultraviolet-visible (UV-Vis) spectroscopy, and electrospray ionization–mass spectrometry (ESI-MS), and first-principle density functional theory (DFT) calculations with consideration of solvation effects. The Job plot delineated that a single coordinated Pb(BHA)+ should be formed first, and the binary structures of Pb(BHA)2 can be formed subsequently. Moreover, the Pb(II)-BHA species aggregated with each other to form highly complicated structures. ESI-MS results validated the existence of Pb-(BHA)n=1,2. The well-consistent infrared spectra from the DFT calculations and FTIR measurements indicated that the cis-amide (Za)-type BHA conformer may be dominant in the solid-state crystals of BHA. The first-principle calculations suggested that Pb(BHA)2 should be the most stable structure, and the Pb atom in Pb(BHA)+ will play as an active site to attack nucleophiles. These findings are meaningful to further illustrate the adsorption mechanism of Pb(II)-BHA complexes in mineral processing.

Al atom on MoO3(010) surface: adsorption and penetration using density functional theory

2016 ◽  
Vol 18 (10) ◽  
pp. 7359-7366 ◽  
Author(s):  
Hong-Zhang Wu ◽  
Sateesh Bandaru ◽  
Da Wang ◽  
Jin Liu ◽  
Woon Ming Lau ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Adsorption ◽  
Unit Cell ◽  
First Principle ◽  
Interfacial Interactions ◽  
Functional Theory ◽  
Principle Density Functional Theory

This study employs first-principle density functional theory to model Al/MoO3 by placing an Al adatom onto a unit cell of a MoO3(010) slab, and to probe the initiation of interfacial interactions of Al/MoO3 nanothermite by tracking the adsorption and subsurface-penetration of the Al adatom.

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