scholarly journals Remarkable Adsorption Performance of Rutile TiO2 (110) Nanosheet for DNA Nucleobases: A First-Principles Study

2021 ◽  
Author(s):  
Jin Yang ◽  
Wen Liu ◽  
Qiang Hu ◽  
Shuhuan Hu ◽  
Zonglin Chi ◽  
...  
Keyword(s):  
First Principles ◽  
Biomedical Applications ◽  
Electronic Band Structure ◽  
Energy Levels ◽  
First Principles Calculations ◽  
Density Of State ◽  
Electronic Band ◽  
Rutile Tio2 ◽  
Strong Hybridization ◽  
Dna Nucleobases

The remarkable biocompatibility and supreme physical properties of nanostructured TiO2 have promised itself a strong future for biomedical applications. The present study reported a theoretical study on the adsorption of rutile TiO2 (110) nanosheet for DNA nucleobases using first-principles calculations. The calculations of the binding energy and work function demonstrate that the TiO2 nanosheet has remarkable adsorption strength to the DNA nucleobases, being more than 20 times larger than that of graphene and its derivatives. Further electronic band structure and density of state calculations elucidate the interaction mechanisms, which originate from dramatically reduced energy levels and strong hybridization of the 2p orbital of C, N and/or O with 3d orbital of Ti atoms near the Fermi level. The study directs a promising material at applications in DNA sensors and sequencers.

scholarly journals Physical Properties Investigations of Ternary-Layered Carbides M2PbC (M = Ti, Zr and Hf): First-Principles Calculations

Crystals ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1445
Author(s):  
Tahani A. Alrebdi ◽  
Mohammed Benali Kanoun ◽  
Souraya Goumri-Said
Keyword(s):  
Elastic Constants ◽  
First Principles ◽  
Mechanical Stability ◽  
Electronic Band Structure ◽  
Max Phase ◽  
Mechanical And Thermal Properties ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Bonding Properties ◽  
Structure Density

We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC using the first-principles calculations. These structures display nanolaminated edifices where MC layers are interleaved with Pb. The calculation of formation energies, elastic moduli and phonons reveal that all MAX phase systems are exothermic, and are intrinsically and dynamically stable at zero and under pressure. The mechanical and thermal properties are reported with fundamental insights. Results of bulk modulus and shear modulus show that the investigated compounds display a remarkable hardness. The elastic constants C11 and C33 rise more quickly with an increase in pressure than that of other elastic constants. Electronic and bonding properties are investigated through the calculation of electronic band structure, density of states, and charge densities.

First Principles Calculations of Electronic Band Structure and Optical Properties of Cr-Doped ZnO

2009 ◽  
Vol 113 (19) ◽  
pp. 8460-8464 ◽  
Author(s):  
Luyan Li ◽  
Weihua Wang ◽  
Hui Liu ◽  
Xindian Liu ◽  
Qinggong Song ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Doped Zno

THE ELECTRONIC BAND STRUCTURE OF AlN, AlSb, AlAs AND THEIR TERNARY ALLOYS WITH In

2006 ◽  
Vol 20 (22) ◽  
pp. 3199-3221 ◽  
Author(s):  
REZEK MOHAMMAD ◽  
ŞENAY KATIRCIOĞLU
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Nearest Neighbor ◽  
Electronic Band Structure ◽  
Ternary Alloys ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Energy Parameters

The electronic band structure of AlN , AlSb , AlAs and their ternary alloys with In has been investigated by ETB. The ETB method has been formulated for sp3d2 basis and nearest neighbor interactions of the compounds and its energy parameters have been derived from the results of the present first principles calculations carried on AlN , AlSb and AlAs . It has been found that the present ETB energy parameters can produce the band structure of the compounds and their ternary alloys with In successfully.

Structural, electronic and mechanical properties ofCrN: A first principles study

2015 ◽  
Vol 29 (04) ◽  
pp. 1550009 ◽  
Author(s):  
Zhu Ming ◽  
Ke-Hong Wang
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Electronic Band Structure ◽  
Chromium Nitride ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Zinc Blende ◽  
Nias Type Structure ◽  
Nias Type

The structural stability, electronic, and mechanical properties of chromium nitride ( CrN ) have been investigated by first-principles calculations within the generalized gradient approximation (GGA). Six different crystal structures of CrN are considered, namely NaCl , CsCl , zinc blende, WC, wurtzite and NiAs . Among the considered structures, NiAs -type structure is energetically more stable than others. The electronic band structure and density of states calculations reveal that these materials exhibit metallic nature. The calculated elastic constants indicate these compounds are mechanically stable in all the considered sturctures. In addition, the related mechanical properties such as bulk modulus, Young's modulus, shear modulus and the Poisson's ratio are also computed.

Highly Sensitive Strain Sensor Using Dumbbell-Shape Graphene Nanoribbon

2017 ◽  
Author(s):  
Qinqiang Zhang ◽  
Meng Yang ◽  
Ken Suzuki ◽  
Hideo Miura
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Room Temperature ◽  
Electronic Band Structure ◽  
Strain Sensor ◽  
Uniaxial Strain ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Highly Sensitive

A nano-scale strip of graphene is known as graphene nano-ribbon (GNR). Previous studies have shown that the armchair-type GNR (aGNR) can open the electronic band gap at room temperature, and the band gap increases monotonically with the decrease in the width of aGNR. The critical width at which aGNR shows semi-conductive characteristics at room temperature is about 70 nm, when it is passivated by hydrogen on both sides. However, the electronic band structure varies frequently as a function of the number of carbon atoms along its width direction. In order to decrease the large variation of the band gap of aGNR to control the electronic properties of GNR for highly sensitive sensors and high performance devices, the electronic band structure of various dumbbell-shape structure of aGNR was analyzed by first-principles calculations based on the density functional theory using implemented in SIESTA package. It was shown that the width of aGNR had a large effect on the electronic band structure and the amplitude of the fluctuation of the band gap as a function of the number of carbon atoms decreased drastically. The electronic band structure of various GNRs under the application of uniaxial strain was also analyzed by using the first-principles calculations, in this study. It was confirmed that the effective band gap of aGNR thinner than 70 nm varies drastically under the application of uniaxial strain, and this result clearly indicates the possibility of a highly sensitive strain sensor using dumbbell-shape GNR structures.

THE ELECTRONIC BAND STRUCTURE OF GaN, GaAs AND InxGa1-xAs1-yNy ALLOYS

2007 ◽  
Vol 21 (25) ◽  
pp. 4357-4375 ◽  
Author(s):  
REZEK MOHAMMAD ◽  
ŞENAY KATIRCIOĞLU
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Nearest Neighbor ◽  
Electronic Band Structure ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Energy Parameters ◽  
Bowing Parameter ◽  
Lattice Matched

The electronic band structure of GaN and GaAs has been investigated by ETB to obtain the band gap bowing of In x Ga 1-x As 1-y N y alloys lattice matched to GaAs . The ETB method has been formulated for sp3d2 basis and nearest neighbor interactions of the compounds, and its energy parameters have been derived from the results of the present first principles calculations carried out on GaN and GaAs . It has been found that the present ETB energy parameters are capable of producing the electronic band structure of corresponding compounds and the large bowing parameter of InGaAsN alloy.

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