Self-consistent unifying theory of the electronic structure of metal-semiconductor systems

1990 ◽  
Vol 42 (11) ◽  
pp. 7204-7212
Author(s):  
Pierre Masri
Keyword(s):  
Electronic Structure ◽  
Structure Of Metal ◽  
Self Consistent

Electronic Structure of Pd doped InP

1992 ◽  
Vol 272 ◽  
Author(s):  
P. K. Khowash
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Cluster Model ◽  
Local Density ◽  
Energy Spectra ◽  
Valence Band Edge ◽  
Metal Impurities ◽  
Structure Of Metal ◽  
Self Consistent ◽  
Small Magnetic Moment

ABSTRACTThe electronic structure of metal impurities in III-V semiconductors are interesting because of their ability to create deep centers. We use a spin unrestricted self-consistent local density theory in a cluster model to calculate the charge distributions, one electron energy spectra and the density of states for pure InP and Pd doped InP, substituted at the In site. The pure semiconductor gap is calculated to be 1.44 eV in excellent agreement with the experimental value of 1.41 eV. A small magnetic moment of 0.561μB appears on the Pd site. The impurity introduces a levels of t2 character at 0.01 and 0.04 eV above the valence band edge.

scholarly journals Electronic structure of TiSe2 from a quasi-self-consistent G0W0 approach

2021 ◽  
Vol 103 (7) ◽  
Author(s):  
Maria Hellgren ◽  
Lucas Baguet ◽  
Matteo Calandra ◽  
Francesco Mauri ◽  
Ludger Wirtz
Keyword(s):  
Electronic Structure ◽  
Self Consistent

Self-consistent local-orbital calculation of the surface electronic structure of Ni (100)

1980 ◽  
Vol 21 (6) ◽  
pp. 2055-2059 ◽  
Author(s):  
F. J. Arlinghaus ◽  
J. G. Gay ◽  
J. R. Smith
Keyword(s):  
Electronic Structure ◽  
Surface Electronic Structure ◽  
Self Consistent

A novel self-consistent theory of the electronic structure of inversion layers in InSb MIS structures

1986 ◽  
Vol 134 (2) ◽  
pp. 837-845 ◽  
Author(s):  
J.-P. Zöllner ◽  
H. Übensee ◽  
G. Paasch ◽  
T. Fiedler ◽  
G. Gobsch
Keyword(s):  
Electronic Structure ◽  
Consistent Theory ◽  
Self Consistent ◽  
Mis Structures

scholarly journals Modulating electronic structure of metal-organic frameworks by introducing atomically dispersed Ru for efficient hydrogen evolution

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yamei Sun ◽  
Ziqian Xue ◽  
Qinglin Liu ◽  
Yaling Jia ◽  
Yinle Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Catalyst Design ◽  
Single Atom ◽  
Hydrogen Energy ◽  
Structure Of Metal ◽  
Metal Organic

AbstractDeveloping high-performance electrocatalysts toward hydrogen evolution reaction is important for clean and sustainable hydrogen energy, yet still challenging. Herein, we report a single-atom strategy to construct excellent metal-organic frameworks (MOFs) hydrogen evolution reaction electrocatalyst (NiRu0.13-BDC) by introducing atomically dispersed Ru. Significantly, the obtained NiRu0.13-BDC exhibits outstanding hydrogen evolution activity in all pH, especially with a low overpotential of 36 mV at a current density of 10 mA cm−2 in 1 M phosphate buffered saline solution, which is comparable to commercial Pt/C. X-ray absorption fine structures and the density functional theory calculations reveal that introducing Ru single-atom can modulate electronic structure of metal center in the MOF, leading to the optimization of binding strength for H2O and H*, and the enhancement of HER performance. This work establishes single-atom strategy as an efficient approach to modulate electronic structure of MOFs for catalyst design.

Sign in / Sign up

Export Citation Format

Share Document