A theoretical investigation on the magnetic and transport properties of the phosphorus nanoribbons with tetragons at the edges

2016 ◽  
Vol 652 ◽  
pp. 1-5 ◽  
Author(s):  
Tiantian Zhao ◽  
Guo Wang ◽  
Yi Liao
Keyword(s):  
Transport Properties ◽  
Theoretical Investigation

Effects of Substituents on Transport Properties of Molecular Materials for Organic Solar Cells: A Theoretical Investigation

2016 ◽  
Vol 29 (2) ◽  
pp. 673-681 ◽  
Author(s):  
Domenico Alberga ◽  
Ilaria Ciofini ◽  
Giuseppe Felice Mangiatordi ◽  
Alfonso Pedone ◽  
Gianluca Lattanzi ◽  
...  
Keyword(s):  
Solar Cells ◽  
Transport Properties ◽  
Theoretical Investigation ◽  
Organic Solar Cells ◽  
Molecular Materials

Theoretical investigation of electronic structure and optical response in relation to the transport properties of Ga1−xInxN (x = 0, 0.25, 0.50, 0.75)

2015 ◽  
Vol 15 (5) ◽  
pp. 608-616 ◽  
Author(s):  
Fahad Ali Shah ◽  
Saleem Ayaz Khan ◽  
Suneela Arif ◽  
Sikander Azam ◽  
R. Khenata ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Theoretical Investigation ◽  
Optical Response

scholarly journals Simulating DNA Chip Design Using All-Electronic Graphene-Based Substrates

Molecules ◽  
2019 ◽  
Vol 24 (5) ◽  
pp. 951 ◽  
Author(s):  
Ernane de Freitas Martins ◽  
Gustavo Troiano Feliciano ◽  
Ralph Hendrik Scheicher ◽  
Alexandre Reily Rocha
Keyword(s):  
Transport Properties ◽  
Theoretical Investigation ◽  
Electronic Transport ◽  
Classical Mechanics ◽  
High Sensitivity ◽  
Chip Design ◽  
Dna Strands ◽  
Dynamical Treatment ◽  
Hybrid Methodology ◽  
Specific Nucleotide

In this paper, we present a theoretical investigation of an all-electronic biochip based on graphene to detect DNA including a full dynamical treatment for the environment. Our proposed device design is based on the changes in the electronic transport properties of graphene interacting with DNA strands under the effect of the solvent. To investigate these systems, we applied a hybrid methodology, combining quantum and classical mechanics (QM/MM) coupled to non-equilibrium Green’s functions, allowing for the calculations of electronic transport. Our results show that the proposed device has high sensitivity towards the presence of DNA, and, combined with the presence of a specific DNA probe in the form of a single-strand, it presents good selectivity towards specific nucleotide sequences.

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