scholarly journals Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation

2015 ◽  
Vol 17 (20) ◽  
pp. 13547-13552 ◽  
Author(s):  
Sharmila N. Shirodkar ◽  
Umesh V. Waghmare ◽  
Timothy S. Fisher ◽  
Ricardo Grau-Crespo
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Band Alignment ◽  
Band Edge ◽  
Nitride Alloys

Band alignment of 2D carbon–boron nitride alloys informs routes toward applications in photocatalysis and electronics.

scholarly journals First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride

2021 ◽  
Vol 125 (6) ◽  
pp. 1325-1335 ◽  
Author(s):  
Cesar Jara ◽  
Tomáš Rauch ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Ariel Norambuena ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Carbon Clusters ◽  
Single Photon Emitters

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

scholarly journals Calculation of Band Offsets of Mg(OH)2-Based Heterostructures

2021 ◽  
Vol 2 (3) ◽  
pp. 274-283
Author(s):  
Masaya Ichimura
Keyword(s):  
Solar Cells ◽  
Valence Band ◽  
Dye Sensitized Solar Cells ◽  
Band Alignment ◽  
First Principles Calculation ◽  
Band Edge ◽  
Level Energy ◽  
Type I ◽  
Valence Band Edge ◽  
Generalized Gradient

The band alignment of Mg(OH)2-based heterostructures is investigated based on first-principles calculation. (111)-MgO/(0001)-Mg(OH)2 and (0001)-wurtzite ZnO/(0001)-Mg(OH)2 heterostructures are considered. The O 2s level energy is obtained for each O atom in the heterostructure supercell, and the band edge energies are evaluated following the procedure of the core-level spectroscopy. The calculation is based on the generalized gradient approximation with the on-site Coulomb interaction parameter U considered for Zn. For MgO/Mg(OH)2, the band alignment is of type II, and the valence band edge of MgO is higher by 1.6 eV than that of Mg(OH)2. For ZnO/Mg(OH)2, the band alignment is of type I, and the valence band edge of ZnO is higher by 0.5 eV than that of Mg(OH)2. Assuming the transitivity rule, it is expected that Mg(OH)2 can be used for certain types of heterostructure solar cells and dye-sensitized solar cells to improve the performance.

First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitride

2018 ◽  
Vol 5 (5) ◽  
pp. 055041 ◽  
Author(s):  
Shujing Li ◽  
Mei Zhou ◽  
Menglei Li ◽  
Xiaohui Wang ◽  
Fawei Zheng ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
First Principles Study ◽  
Defective Graphene

Designing two Dimensional Dodecagonal Boron Nitride

CrystEngComm ◽  
2022 ◽  
Author(s):  
Hajime Suzuki ◽  
Itsuki Miyazato ◽  
Tanveer Hussain ◽  
Fatih Ersan ◽  
Satoshi Maeda ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Two-dimensional dodecagonal boron nitride is designed via first principles calculations. Calculations unveil that the proposed two-dimensional dodecagonal boron nitride is energetically stable and less dense than what is observed with...

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