scholarly journals Nitrogen defects in wide band gap oxides: defect equilibria and electronic structure from first principles calculations

2012 ◽  
Vol 14 (33) ◽  
pp. 11808 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Tor S. Bjørheim ◽  
Truls Norby ◽  
Reidar Haugsrud
2011 ◽  
Vol 1331 ◽  
Author(s):  
Ka Xiong ◽  
Weichao Wang ◽  
Roberto Longo Pazos ◽  
Kyeongjae Cho

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.


2020 ◽  
Vol 8 (28) ◽  
pp. 9755-9762 ◽  
Author(s):  
Itsuki Miyazato ◽  
Tanveer Hussain ◽  
Keisuke Takahashi

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.


1995 ◽  
Vol 378 ◽  
Author(s):  
Chris G Van de Walle ◽  
Jörg Neugebauer

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.


2019 ◽  
Vol 100 (19) ◽  
Author(s):  
I. A. Shvets ◽  
I. I. Klimovskikh ◽  
Z. S. Aliev ◽  
M. B. Babanly ◽  
F. J. Zúñiga ◽  
...  

2004 ◽  
Vol 813 ◽  
Author(s):  
M.D. Mccluskey ◽  
S.J. Jokela

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.


Nano LIFE ◽  
2012 ◽  
Vol 02 (02) ◽  
pp. 1240005
Author(s):  
YUNLONG LIAO ◽  
ZHONGFANG CHEN

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.


Sign in / Sign up

Export Citation Format

Share Document