Theory of Defects in Wide-Band-Gap Semiconductors

Wide Band Gap ◽

Native Defects ◽

In Doping ◽

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.

Role of native defects in wide-band-gap semiconductors

Physical Review Letters ◽

10.1103/physrevlett.66.648 ◽

1991 ◽

Vol 66 (5) ◽

pp. 648-651 ◽

Cited By ~ 114

Author(s):

D. B. Laks ◽

C. G. Van de Walle ◽

G. F. Neumark ◽

S. T. Pantelides

Keyword(s):

Band Gap ◽

Wide Band ◽

Wide Band Gap ◽

Native Defects ◽

Role Of Hydrogen And Hydrogen Complexes In Doping Of Gan

MRS Proceedings ◽

10.1557/proc-423-619 ◽

1996 ◽

Vol 423 ◽

Cited By ~ 8

Author(s):

Jörg Neugebauer ◽

Chris G. Van de wallei

Keyword(s):

Electronic Structure ◽

First Principles ◽

State Of The Art ◽

Growth Conditions ◽

Fundamental Difference ◽

Native Defects ◽

In Doping ◽

And Migration

AbstractWe have calculated electronic structure, energetics and migration for hydrogen and hydrogen complexes in GaN employing state-of-the-art first-principles calculations. Using these results in combination with previous detailed investigations about native defects we have calculated the concentration of hydrogen and dopants for different growth conditions. Our results reveal a fundamental difference in the behavior of hydrogen in p-type and n-type material. In particular, we explain why hydrogen has little effect on donor impurities and why H concentrations are low in n-type GaN. We discuss why hydrogen is beneficial for acceptor incorporation in GaN, and identify the limitations of this process.

The Role of Atmospheric Elements in the Wide Band-Gap Semiconductors. Acta Physica Polonica A 136, 916 (2019), ERRATUM

Acta Physica Polonica A ◽

10.12693/aphyspola.137.437 ◽

2020 ◽

Vol 137 (3) ◽

pp. 437-438

Author(s):

R. Jakieła

Keyword(s):

Band Gap ◽

Wide Band ◽

Wide Band Gap ◽

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

Journal of Materials Chemistry C ◽

10.1039/d0tc02371j ◽

2020 ◽

Vol 8 (28) ◽

pp. 9755-9762 ◽

Cited By ~ 1

Author(s):

Itsuki Miyazato ◽

Tanveer Hussain ◽

Keisuke Takahashi

Keyword(s):

Boron Nitride ◽

Band Gap ◽

First Principles ◽

Wide Band ◽

Band Gaps ◽

Single Atom ◽

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.

Achievement of well conducting wide band-gap semiconductors: Role of solubility and of nonequilibrium impurity incorporation

Physical Review Letters ◽

10.1103/physrevlett.62.1800 ◽

1989 ◽

Vol 62 (15) ◽

pp. 1800-1803 ◽

Cited By ~ 58

Author(s):

G. F. Neumark

Keyword(s):

Band Gap ◽

Wide Band ◽

Impurity Incorporation ◽

Wide Band Gap ◽

First principles study of defects in solid electrolyte lithium thiophosphate Li7P3S11

MRS Proceedings ◽

10.1557/opl.2011.1423 ◽

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 ◽

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.

Stable sandwich structures of two-dimensional iron borides FeBxalloy: a first-principles calculation

RSC Advances ◽

10.1039/c7ra03153j ◽

2017 ◽

Vol 7 (48) ◽

pp. 30320-30326 ◽

Cited By ~ 3

Author(s):

Shao-Gang Xu ◽

Yu-Jun Zhao ◽

Xiao-Bao Yang ◽

Hu Xu

Keyword(s):

Optical Properties ◽

Band Gap ◽

First Principles ◽

Sandwich Structures ◽

Wide Band ◽

First Principles Calculation ◽

Two Dimensional ◽

Wide Band Gap ◽

Electronic And Optical Properties ◽

Multilayer iron borides FeBx(x= 4, 6, 8, 10) are wide-band-gap semiconductors; the electronic and optical properties of these semiconductors may be modulated by biaxial strains.