First-principles study of defects and carrier compensation in semiconductor radiation detector materials

2009 ◽  
Vol 1164 ◽  
Author(s):  
Mao-Hua Du ◽  
Hiroyuki Takenaka ◽  
David Joseph Singh
Keyword(s):  
Hydrogen Atom ◽  
Fermi Level ◽  
First Principles ◽  
Radiation Detector ◽  
Defect Engineering ◽  
Fermi Level Pinning ◽  
Excellent Candidate ◽  
Anion Site ◽  
Defects And Impurities ◽  
Detector Materials

AbstractWe discuss defect engineering strategies in radiation detector materials. The goal is to increase resistivity by defect-induced Fermi level pinning without causing defect-induced reductions in the carrier drifting length. We show calculated properties of various intrinsic defects and impurities in CdTe. We suggest that the defect complex of a hydrogen atom and an isovalent impurity on an anion site may be an excellent candidate in many semiconductors for Fermi level pinning without carrier trapping.

scholarly journals Assessing the role of hydrogen in Fermi-level pinning in chalcopyrite and kesterite solar absorbers from first-principles calculations

2018 ◽  
Vol 123 (16) ◽  
pp. 161408 ◽  
Author(s):  
J. B. Varley ◽  
V. Lordi ◽  
T. Ogitsu ◽  
A. Deangelis ◽  
K. Horsley ◽  
...  
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Solar Absorbers

scholarly journals How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Mauro Fava ◽  
Nakib Haider Protik ◽  
Chunhua Li ◽  
Navaneetha Krishnan Ravichandran ◽  
Jesús Carrete ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Fermi Level ◽  
First Principles ◽  
Phonon Scattering ◽  
General Trend ◽  
Group Iv ◽  
First Principles Calculations ◽  
Large Hole ◽  
Fermi Level Pinning ◽  
Design Considerations

AbstractThe promise enabled by boron arsenide’s (BAs) high thermal conductivity (κ) in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using first principles calculations, we determine the κ reduction induced by different group IV impurities in BAs as a function of concentration and charge state. We unveil a general trend, where neutral impurities scatter phonons more strongly than the charged ones. CB and GeAs impurities show by far the weakest phonon scattering and retain BAs κ values of over ~1000 W⋅K−1⋅m−1 even at high densities. Both Si and Ge achieve large hole concentrations while maintaining high κ. Furthermore, going beyond the doping compensation threshold associated to Fermi level pinning triggers observable changes in the thermal conductivity. This informs design considerations on the doping of BAs, and it also suggests a direct way to determine the onset of compensation doping in experimental samples.

scholarly journals Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe: a first-principles study

2018 ◽  
Vol 20 (18) ◽  
pp. 12939-12947 ◽  
Author(s):  
Andrey A. Kistanov ◽  
Yongqing Cai ◽  
Kun Zhou ◽  
Sergey V. Dmitriev ◽  
Yong-Wei Zhang
Keyword(s):  
Fermi Level ◽  
Work Function ◽  
Electronic Properties ◽  
Surface Functionalization ◽  
First Principles ◽  
Molecular Adsorption ◽  
Band Bending ◽  
Fermi Level Pinning ◽  
First Principles Study ◽  
P Type

A proper adoption of the n- or p-type dopants allows for the modulation of the work function, the Fermi level pinning, the band bending, and the photo-adsorbing efficiency near the InSe surface/interface.

The first principles calculations of Fermi level pinning in FUSI-PtSi/HfO2/Si system induced by local distortion of HfO2

2006 ◽  
Author(s):  
Minoru Ikeda ◽  
Georg Kresse ◽  
Masaru Kadoshima ◽  
Toshihide Nabatame ◽  
Hideki Satake ◽  
...  
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Local Distortion

Defects and impurities induced structural and electronic changes in pyrite CoS2: first principles studies

2018 ◽  
Vol 20 (17) ◽  
pp. 11649-11655 ◽  
Author(s):  
Shengwen Li ◽  
Yanning Zhang ◽  
Xiaobin Niu
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
Electrochemical Performances ◽  
Defects And Impurities ◽  
Gap States

The defects and impurities in CoS2 may cause very localized gap states close to the Fermi level, modifying their electrochemical performances.

The magnetism of Fe4N/oxides (MgO, BaTiO3, BiFeO3) interfaces from first-principles calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (90) ◽  
pp. 48848-48859 ◽  
Author(s):  
Nan Feng ◽  
Wenbo Mi ◽  
Xiaocha Wang ◽  
Haili Bai
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
P Type

n- and p-type doping of MgO are induced in contact with FeIFeII and (FeII)2N terminations of Fe4N, respectively. The metallic characteristics are induced in BaTiO3 by contact with FeIFeII termination, whereas p- and n-type doping appears in (FeII)2N/BaO and (FeII)2N/TiO2 interfaces, respectively. The interfacial dipole due to charge rearrangement may induce the Fermi level pinning in Fe4N/MgO and (FeII)2N/BaTiO3 interfaces. The deposition of Fe4N on BiFeO3 can result in a metallic BiFeO3.

scholarly journals Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Ning Zhao ◽  
Udo Schwingenschlögl
Keyword(s):  
First Principles ◽  
Ohmic Contacts ◽  
Electrode Materials ◽  
Electronic Device ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Common Electrode ◽  
Two Sides ◽  
Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

Fermi level pinning and band bending in δ-doped BaSnO3

2021 ◽  
Vol 118 (5) ◽  
pp. 052101
Author(s):  
Youjung Kim ◽  
Hyeongmin Cho ◽  
Kookrin Char
Keyword(s):  
Fermi Level ◽  
Band Bending ◽  
Fermi Level Pinning

scholarly journals Anion ordering and vacancy defects in niobium perovskite oxynitrides

2021 ◽  
Vol 2 (7) ◽  
pp. 2398-2407
Author(s):  
Joshua J. Brown ◽  
Youxiang Shao ◽  
Zhuofeng Ke ◽  
Alister J. Page
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Vacancy Defects ◽  
The Stability

First-principles calculations predict the stability and mobility of vacancy defects in niobium perovskite oxynitrides, aiding defect engineering for enhanced photocatalysis.

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