Study of band gap engineering in graphene based electrode materials by density functional calculations: A search for high performance graphene based devices

2019 ◽  
Author(s):  
K. Vagdevi ◽  
B. Jyothirmai ◽  
V. Radhika Devi ◽  
K. Venkateswara Rao
Keyword(s):  
Band Gap ◽  
Density Functional Calculations ◽  
High Performance ◽  
Density Functional ◽  
Electrode Materials ◽  
Band Gap Engineering

scholarly journals DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
M. Calvino ◽  
A. Trejo ◽  
M. I. Iturrios ◽  
M. C. Crisóstomo ◽  
Eliel Carvajal ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Density Functional ◽  
Surface Passivation ◽  
Phase Changes ◽  
Surface Relaxation ◽  
Oh Radicals ◽  
Functional Theory ◽  
Band Gap Engineering ◽  
Chemical Surface

A study of the dependence of the electronic structure and energetic stability on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using density functional theory (DFT) and the supercell technique. The pores were modeled by removing atoms in the [001] direction to produce a surface chemistry composed of only carbon atoms (C-phase). Changes in the electronic states of the porous structures were studied by using different passivation schemes: one with hydrogen (H) atoms and the others gradually replacing pairs of H atoms with oxygen (O) atoms, fluorine (F) atoms, and hydroxide (OH) radicals. The results indicate that the band gap behavior of the C-phase pSiC depends on the number of passivation agents (other than H) per supercell. The band gap decreased with an increasing number of F, O, or OH radical groups. Furthermore, the influence of the passivation of the pSiC on its surface relaxation and the differences in such parameters as bond lengths, bond angles, and cell volume are compared between all surfaces. The results indicate the possibility of nanostructure band gap engineering based on SiC via surface passivation agents.

Electronic properties of highly-active Ag3AsO4 photocatalyst and its band gap modulation: an insight from hybrid-density functional calculations

2016 ◽  
Vol 18 (33) ◽  
pp. 23407-23411 ◽  
Author(s):  
Pakpoom Reunchan ◽  
Adisak Boonchun ◽  
Naoto Umezawa
Keyword(s):  
Solid Solution ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Highly Active ◽  
Band Gap Modulation ◽  
Hybrid Density Functional

The electronic properties of highly-active Ag3AsO4 photocatalyst are revealed through hybrid-density functional calculations. Its band gap can be linearly modulated by mixing with Ag3PO4 in form of solid solution Ag3AsxP1−xO4.

scholarly journals Electric field tunable band-gap crossover in black(blue) phosphorus/g-ZnO van der Waals heterostructures

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34584-34590 ◽  
Author(s):  
Wei Zhang ◽  
Lifa Zhang
Keyword(s):  
Zinc Oxide ◽  
Optical Properties ◽  
Electric Field ◽  
Band Gap ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Hybrid Density Functional ◽  
Tunable Band Gap

Using hybrid density functional calculations, we studied the electronic and optical properties of graphitic zinc oxide (g-ZnO) and phosphorene van der Waals (vdW) heterostructures.

scholarly journals Sensitization of Perovskite Strontium Stannate SrSnO3towards Visible-Light Absorption by Doping

2014 ◽  
Vol 2014 ◽  
pp. 1-3 ◽  
Author(s):  
Hungru Chen ◽  
Naoto Umezawa
Keyword(s):  
Solar Energy ◽  
Visible Light ◽  
Band Gap ◽  
Light Absorption ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Visible Light Absorption ◽  
Dopant Level ◽  
Strontium Stannate ◽  
Hybrid Density Functional

Perovskite strontium stannate SrSnO3is a promising photocatalyst. However, its band gap is too large for efficient solar energy conversion. In order to sensitize SrSnO3toward visible-light activities, the effects of doping with various selected cations and anions are investigated by using hybrid density functional calculations. Results show that doping can result in dopant level to conduction band transitions which lie lower in energy compared to the original band gap transition. Therefore, it is expected that doping SrSnO3can induce visible-light absorption.

Two-Component Density Functional Calculations of Positron Lifetimes for Band-Gap Crystals

2008 ◽  
Vol 47 (4) ◽  
pp. 2213-2216 ◽  
Author(s):  
Atsushi Nakamoto ◽  
Mineo Saito ◽  
Takahiro Yamasaki ◽  
Masakuni Okamoto ◽  
Tomoyuki Hamada ◽  
...  
Keyword(s):  
Band Gap ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Two Component ◽  
Positron Lifetimes

scholarly journals Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties

2019 ◽  
Vol 13 (4) ◽  
pp. 401-410
Author(s):  
Dejan Zagorac ◽  
Jelena Zagorac ◽  
Klaus Doll ◽  
Maria Cebela ◽  
Branko Matovic
Keyword(s):  
Mechanical Properties ◽  
Band Gap ◽  
Elastic Constants ◽  
Density Functional ◽  
Structural Changes ◽  
High Pressures ◽  
Local Density ◽  
Structure Property ◽  
Generalized Gradient ◽  
Band Gap Engineering

A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and previously synthesized BaS modifications have been calculated using Local Density Approximations (LDA) and Generalized Gradient Approximation (GGA) functionals. In particular, a detailed investigation of structural changes and its corresponding volume effect up to 100GPa, with gradual pressure increase, has been performed from the first principles. Band gap engineering of the experimentally observed BaS phases at high pressures has been simulated and structure-property relationship is investigated. For each of the predicted and experimentally observed BaS structures, elastic constants and mechanical properties under compression have been investigated (e.g. ductility/brittleness, hardness, anisotropy). This study offers a new perspective of barium sulphide as a high pressure material with application in ceramics, optical and electrical technologies.

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