First-principles insights of electronic and optical properties of F-doped hexagonal boron nitride nanosheets for photo-catalytic water splitting

2019 ◽  
Vol 127 (6) ◽  
pp. 67003 ◽  
Author(s):  
Jing Zhang ◽  
Bin Zhang ◽  
Yuanlie Yu ◽  
Chun-Ming Wang
Keyword(s):  
Optical Properties ◽  
Boron Nitride ◽  
Water Splitting ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Electronic And Optical Properties ◽  
Boron Nitride Nanosheets

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Tuning the electronic and optical properties of hexagonal boron-nitride nanosheet by inserting graphene quantum dots

2018 ◽  
Vol 32 (06) ◽  
pp. 1850084 ◽  
Author(s):  
Yi-Min Ding ◽  
Jun-Jie Shi ◽  
Min Zhang ◽  
Meng Wu ◽  
Hui Wang ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Optical Properties ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Graphene Quantum Dots ◽  
Band Gaps ◽  
Hybrid Structures ◽  
Electronic And Optical Properties ◽  
Boron Nitride Nanosheet ◽  
Optoelectronic Nanodevices

It is difficult to integrate two-dimensional (2D) graphene and hexagonal boron-nitride (h-BN) in optoelectronic nanodevices, due to the semi-metal and insulator characteristic of graphene and h-BN, respectively. Using the state-of-the-art first-principles calculations based on many-body perturbation theory, we investigate the electronic and optical properties of h-BN nanosheet embedded with graphene dots. We find that C atom impurities doped in h-BN nanosheet tend to phase-separate into graphene quantum dots (QD), and BNC hybrid structure, i.e. a graphene dot within a h-BN background, can be formed. The band gaps of BNC hybrid structures have an inverse relationship with the size of graphene dot. The calculated optical band gaps for BNC structures vary from 4.71 eV to 3.77 eV, which are much smaller than that of h-BN nanosheet. Furthermore, the valence band maximum is located in C atoms bonded to B atoms and conduction band minimum is located in C atoms bonded to N atoms, which means the electron and hole wave functions are closely distributed around the graphene dot. The bound excitons, localized around the graphene dot, determine the optical spectra of the BNC hybrid structures, in which the exciton binding energies decrease with increase in the size of graphene dots. Our results provide an important theoretical basis for the design and development of BNC-based optoelectronic nanodevices.

scholarly journals Effective Hexagonal Boron Nitride Passivation of Few-Layered InSe and GaSe to Enhance Their Electronic and Optical Properties

2019 ◽  
Vol 11 (46) ◽  
pp. 43480-43487 ◽  
Author(s):  
Himani Arora ◽  
Younghun Jung ◽  
Tommaso Venanzi ◽  
Kenji Watanabe ◽  
Takashi Taniguchi ◽  
...  
Keyword(s):  
Optical Properties ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Electronic And Optical Properties

scholarly journals Extrinsic Effects on the Optical Properties of Surface Color Defects Generated in Hexagonal Boron Nitride Nanosheets

2021 ◽  
Author(s):  
Marie Krečmarová ◽  
Rodolfo Canet-Albiach ◽  
Hamid Pashaei-Adl ◽  
Setatira Gorji ◽  
Guillermo Muñoz-Matutano ◽  
...  
Keyword(s):  
Optical Properties ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Surface Color ◽  
Boron Nitride Nanosheets ◽  
Extrinsic Effects
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