Theoretical investigation of the electronic and optical properties of gallium-doped hexagonal boron nitride through Monte Carlo and ab initio calculations

2019 ◽  
Vol 106 ◽  
pp. 277-282 ◽  
Author(s):  
E. Brito ◽  
L. Leite ◽  
S. Azevedo ◽  
J. da Rocha Martins ◽  
B. de Lima Bernardo
Keyword(s):  
Monte Carlo ◽  
Optical Properties ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Hexagonal Boron Nitride ◽  
Electronic And Optical Properties

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.

Structural, electronic, and optical properties and bond stiffness of ScAl3C3-type LaCd3P3 phases: ab initio calculations

2019 ◽  
Vol 134 ◽  
pp. 115-120 ◽  
Author(s):  
Shiquan Feng ◽  
Jianling Zhao ◽  
Yang Yang ◽  
Xuerui Cheng ◽  
Chaosheng Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic And Optical Properties

Ab initio calculations for electronic and optical properties of explosive silver azide

2013 ◽  
Vol 72 ◽  
pp. 101-106 ◽  
Author(s):  
Pradeep Jain ◽  
Jagrati Sahariya ◽  
H.S. Mund ◽  
M. Sharma ◽  
B.L. Ahuja
Keyword(s):  
Optical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Silver Azide ◽  
Electronic And Optical Properties

Ab-initio calculations of structural, electronic, and optical properties of Zn 3 (VO 4 ) 2

2018 ◽  
Vol 27 (3) ◽  
pp. 033101 ◽  
Author(s):  
Nisar Ahmed ◽  
S Mukhtar ◽  
Wei Gao ◽  
Syed Zafar Ilyas
Keyword(s):  
Optical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic And Optical Properties
Sign in / Sign up

Export Citation Format

Share Document