Transition of wide-band gap semiconductor h-BN(BN)/P heterostructure via single-atom-embedding

2020 ◽  
Vol 8 (28) ◽  
pp. 9755-9762 ◽  
Author(s):  
Itsuki Miyazato ◽  
Tanveer Hussain ◽  
Keisuke Takahashi
Keyword(s):  
Boron Nitride ◽  
Band Gap ◽  
First Principles ◽  
Wide Band ◽  
Band Gaps ◽  
Single Atom ◽  
First Principles Calculations ◽  
Optoelectronic Materials ◽  
Wide Band Gap

The band gaps in boron nitride/phosphorene (h-BN/P) heterostructures are investigated by single-atom-embedding via first principles calculations. The modified heterostructures are potential optoelectronic materials with tunable band gaps.

UNIFORM BENDING EFFECT ON ELECTRONIC PROPERTIES OF BORON NITRIDE NANORIBBONS: A COMPUTATIONAL INVESTIGATION

Nano LIFE ◽  
2012 ◽  
Vol 02 (02) ◽  
pp. 1240005
Author(s):  
YUNLONG LIAO ◽  
ZHONGFANG CHEN
Keyword(s):  
Boron Nitride ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Wide Band ◽  
Band Gaps ◽  
Computational Investigation ◽  
Wide Band Gap ◽  
Bending Effect ◽  
Boron Nitride Nanoribbons

First-principles computations were performed to investigate the uniform bending effect on the electronic properties of armchair boron nitride nanoribbons (aBNNRs) with experimentally obtained width. For both bare and hydrogen-terminated aBNNRs, the band gaps only slightly depend on the uniform bending. The insensitivity of the band structures of BNNRs to the uniform bending makes them ideal materials when their wide band gap character is desired.

First principles study of defects in solid electrolyte lithium thiophosphate Li7P3S11

2011 ◽  
Vol 1331 ◽  
Author(s):  
Ka Xiong ◽  
Weichao Wang ◽  
Roberto Longo Pazos ◽  
Kyeongjae Cho
Keyword(s):  
Electronic Structure ◽  
Solid Electrolyte ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Wide Band ◽  
Ion Conductivity ◽  
First Principles Calculations ◽  
Wide Band Gap ◽  
Formation Energies

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li7P3S11 by first principles calculations. We find that Li7P3S11 is a good insulator with a wide band gap of 3.5 eV. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li7P3S11. The calculated formation energies of Li vacancies are much larger than those of Li interstitials, indicating that the ion conductivity may arise from the migration of interstitial Li.

Theory of Defects in Wide-Band-Gap Semiconductors

1995 ◽  
Vol 378 ◽  
Author(s):  
Chris G Van de Walle ◽  
Jörg Neugebauer
Keyword(s):  
Band Gap ◽  
First Principles ◽  
State Of The Art ◽  
Wide Band ◽  
First Principles Calculations ◽  
Wide Band Gap ◽  
Native Defects ◽  
In Doping ◽  
Wide Band Gap Semiconductors

AbstractWe discuss the application of state-of-the-art first-principles calculations to the problem of defects, impurities, and doping levels in semiconductors. Since doping problems are of particular relevance in wide-band-gap materials, we focus here on studies of ZnSe and GaN. For ZnSe, we discuss our latest insights in the influence of compensation and dopant solubility on the experimentally observed limitation of the free carrier concentration in p-type ZnSe. For GaN, we focus on the role of native defects in doping or compensation of the material, with particular emphasis on the n-type conductivity of as-grown GaN.

scholarly journals Epitaxial Growth of a Single-Crystal Hybridized Boron Nitride and Graphene Layer on a Wide-Band Gap Semiconductor

2015 ◽  
Vol 137 (21) ◽  
pp. 6897-6905 ◽  
Author(s):  
Ha-Chul Shin ◽  
Yamujin Jang ◽  
Tae-Hoon Kim ◽  
Jun-Hae Lee ◽  
Dong-Hwa Oh ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Single Crystal ◽  
Band Gap ◽  
Epitaxial Growth ◽  
Graphene Layer ◽  
Wide Band ◽  
Wide Band Gap

Interaction-determined sensitization photodegradation of dye complexes by boron nitride under visible light irradiation: experimental and theoretical studies

2020 ◽  
Vol 44 (22) ◽  
pp. 9238-9247
Author(s):  
Xin Ji ◽  
Yong Guo ◽  
Shugui Hua ◽  
Huiyan Li ◽  
Sunchen Zhang
Keyword(s):  
Boron Nitride ◽  
Visible Light ◽  
Band Gap ◽  
Visible Light Irradiation ◽  
Wide Band ◽  
Light Irradiation ◽  
Theoretical Studies ◽  
Wide Band Gap ◽  
First Time ◽  
Experimental And Theoretical Studies

In this paper, the sensitization photodegradation of single and mixed dyes by wide band gap boron nitride (BN, 3.94 eV) under visible light irradiation has been investigated for the first time.

Infrared Spectroscopy of Hydrogen in ZnO

2004 ◽  
Vol 813 ◽  
Author(s):  
M.D. Mccluskey ◽  
S.J. Jokela
Keyword(s):  
First Principles ◽  
Experimental Studies ◽  
Wide Band ◽  
Shallow Donor ◽  
Great Promise ◽  
Bulk Single Crystal ◽  
First Principles Calculations ◽  
Wide Band Gap ◽  
Theoretical Predictions ◽  
Good Agreement

ABSTRACTZinc oxide (ZnO) has shown great promise as a wide band gap semiconductor with optical, electronic, and mechanical applications. Recent first-principles calculations and experimental studies have shown that hydrogen acts as a shallow donor in ZnO, in contrast to hydrogen's usual role as a passivating impurity. The structures of such hydrogen complexes, however, have not been determined. To address this question, we performed vibrational spectroscopy on bulk, single-crystal ZnO samples annealed in hydrogen (H2) or deuterium (D2) gas. Using infrared (IR) spectroscopy, we have observed O-H and O-D stretch modes at 3326.3 cm−1 and 2470.3 cm−1 respectively, at a sample temperature of 14 K. These frequencies are in good agreement with the theoretical predictions for hydrogen and deuterium in an antibonding configuration, although the bond-centered configuration cannot be ruled out. The IR-active hydrogen complexes are unstable, however, with a dissocation barrier on the order of 1 eV.

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