Co-doping of magnesium with indium in nitrides: first principle calculation and experiment

RSC Advances ◽  
2016 ◽  
Vol 6 (6) ◽  
pp. 5111-5115 ◽  
Author(s):  
Zhiqiang Liu ◽  
Binglei Fu ◽  
Xiaoyan Yi ◽  
Guodong Yuan ◽  
Junxi Wang ◽  
...  
Keyword(s):  
Valence Band ◽  
Valence Band Maximum ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Band Maximum ◽  
Co Doping ◽  
P Type

The valence band maximum could be modified by specific states coupling, thus improving the p-type dopability in In–Mg co-doping GaN.

scholarly journals The first principle calculation of improving p-type characteristics of BxAl1-xN

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Zhengqian Lu ◽  
Fang Wang ◽  
Yuhuai Liu
Keyword(s):  
First Principles ◽  
Hole Concentration ◽  
First Principles Calculation ◽  
Semiconductor Materials ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Inhibition Effect ◽  
Deep Ultraviolet ◽  
P Type

AbstractAlN is one of the third-generation semiconductor materials with wide application prospects due to its 6.2 eV band gap. In the application of semiconductor deep ultraviolet lasers, progress is slow due to the difficulty in obtaining p-type AlN with good performance. In this paper, the commonly used way of Mg directly as AlN dopant is abandoned, the inhibition effect of the B component on self-compensation of AlN crystal was studied. The improvement of self-compensation performance of AlN crystal by B component is studied by first principles calculation. The results show that the addition of B component can increase the hole concentration of AlN, which is conducive to the formation of p-type AlN.

scholarly journals Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials

Research ◽  
2020 ◽  
Vol 2020 ◽  
pp. 1-8 ◽  
Author(s):  
Maxwell T. Dylla ◽  
Alexander Dunn ◽  
Shashwat Anand ◽  
Anubhav Jain ◽  
G. Jeffrey Snyder
Keyword(s):  
Machine Learning ◽  
Valence Band ◽  
Electronic Structures ◽  
Electronic Band Structure ◽  
Valence Band Maximum ◽  
Electronic Band ◽  
Band Maximum ◽  
Orbital Phase ◽  
Valence Bands ◽  
P Type

Half-Heusler materials are strong candidates for thermoelectric applications due to their high weighted mobilities and power factors, which is known to be correlated to valley degeneracy in the electronic band structure. However, there are over 50 known semiconducting half-Heusler phases, and it is not clear how the chemical composition affects the electronic structure. While all the n-type electronic structures have their conduction band minimum at either the Γ- or X-point, there is more diversity in the p-type electronic structures, and the valence band maximum can be at either the Γ-, L-, or W-point. Here, we use high throughput computation and machine learning to compare the valence bands of known half-Heusler compounds and discover new chemical guidelines for promoting the highly degenerate W-point to the valence band maximum. We do this by constructing an “orbital phase diagram” to cluster the variety of electronic structures expressed by these phases into groups, based on the atomic orbitals that contribute most to their valence bands. Then, with the aid of machine learning, we develop new chemical rules that predict the location of the valence band maximum in each of the phases. These rules can be used to engineer band structures with band convergence and high valley degeneracy.

Structural and Electronic Structure of SnO2 by the First-Principle Study

2012 ◽  
Vol 725 ◽  
pp. 265-268 ◽  
Author(s):  
Minoru Oshima ◽  
Kenji Yoshino
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Valence Band ◽  
Conduction Band ◽  
Valence Band Maximum ◽  
First Principle ◽  
Band Maximum ◽  
First Principle Calculations ◽  
Calculation Results ◽  
Good Agreement

We performed first-principle calculations to investigate the effects of F, Cl and Sb impurities on the electronic properties of SnO2. We obtained, firstly, the electronic structure of SnO2, a valence band maximum of SnO2is an O 2p orbital and a conduction band minimum was an antibonding Sn 5s and O 2p orbitals dominantly. Secondly, those impurites doped SnO2was obtained the electronic structure. The F, Cl and Sb impurities as n-type dopants exhibited shallow donors. This calculation results were in good agreement with our prvious experiment that we obtained the low resistivity SnO2.

First-principle calculation of the electronic structure, DOS and effective mass TlInSe2

2017 ◽  
Vol 31 (14) ◽  
pp. 1750155 ◽  
Author(s):  
N. A. Ismayilova ◽  
G. S. Orudzhev ◽  
S. H. Jabarov
Keyword(s):  
Electronic Structure ◽  
Effective Mass ◽  
Valence Band ◽  
Conduction Band ◽  
Density Of States ◽  
Valence Band Maximum ◽  
First Principle ◽  
Band Maximum ◽  
Effective Masses ◽  
Structure Density

The electronic structure, density of states (DOS), effective mass are calculated for tetragonal TlInSe2 from first principle in the framework of density functional theory (DFT). The electronic structure of TlInSe2 has been investigated by Quantum Wise within GGA. The calculated band structure by Hartwigsen–Goedecker–Hutter (HGH) pseudopotentials (psp) shows both the valence band maximum and conduction band minimum located at the T point of the Brillouin zone. Valence band maximum at the T point and the surrounding parts originate mainly from 6s states of univalent Tl ions. Bottom of the conduction band is due to the contribution of 6p-states of Tl and 5s-states of In atoms. Calculated DOS effective mass for holes and electrons are [Formula: see text], [Formula: see text], respectively. Electron effective masses are fairly isotropic, while the hole effective masses show strong anisotropy. The calculated electronic structure, density of states and DOS effective masses of TlInSe2 are in good agreement with existing theoretical and experimental results.

scholarly journals A first-principles study of anionic (S) and cationic (V/Nb) doped Sr2Ta2O7 for visible light photocatalysis

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 40922-40928 ◽  
Author(s):  
Yuman Peng ◽  
Zuju Ma ◽  
Junjie Hu ◽  
Kechen Wu
Keyword(s):  
Visible Light ◽  
Valence Band ◽  
Conduction Band ◽  
First Principles ◽  
Valence Band Maximum ◽  
Conduction Band Minimum ◽  
Visible Light Photocatalysis ◽  
Band Maximum ◽  
Co Doping ◽  
First Principles Study

In order to utilize the visible light to catalyze water, UV-active Sr2Ta2O7 is engineered via co-doping of S and V/Nb to shift the valence band maximum upward and conduction band minimum downward by approximately 1 eV, respectively.

scholarly journals First-Principle Study on p-n Control of PEDOT-Based Thermoelectric Materials by PTSA Doping

Polymers ◽  
2021 ◽  
Vol 13 (20) ◽  
pp. 3518
Author(s):  
Hideki Arimatsu ◽  
Yuki Osada ◽  
Ryo Takagi ◽  
Takuya Fujima
Keyword(s):  
Thermoelectric Properties ◽  
Thermoelectric Material ◽  
Electromotive Force ◽  
First Principle ◽  
Density Of State ◽  
Large Power ◽  
Thermal Electromotive Force ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
P Type

PEDOT:Tos, a PSS-free PEDOT-based material, is a promising possible organic thermoelectric material for a practical conversion module because the material reportedly has a large power factor. However, since PEDOT:Tos is mainly reported to be a p-type thermoelectric material, the development of PSS-free PEDOT with n-type thermoelectric properties is desirable. Thus, in order to search for PSS-free PEDOT with n-type thermoelectric properties, we investigated the doping concentration of PTSA dependence of the thermoelectric property using the first-principle calculation. The band structure and the density of state indicated that the n-type thermal electromotive force was attributed to the electrons’ large effective mass. Such electrons were produced thanks to the binding of the dopant PTSA to the benzene ring. The contribution of the electron to the Seebeck coefficient increased with increasing PTSA doping concentrations.

scholarly journals The first principle calculation of improving p-type characteristics of  BXAl1-xN

2021 ◽  
Author(s):  
Zhengqian Lu ◽  
Fang Wang ◽  
Yuhuai Liu
Keyword(s):  
First Principles ◽  
Semiconductor Materials ◽  
First Principle ◽  
First Principles Calculations ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
The Third ◽  
Deep Ultraviolet ◽  
P Type ◽  
Application Prospects

Abstract AlN is one of the third-generation semiconductor materials with wide application prospects due to its 6.2eV band gap. In the application of semiconductor deep ultraviolet lasers, progress is slow due to the difficulty in obtaining p-type AlN with good performance. In this paper, the commonly used Mg dopants are abandoned, and the research on BAlN alloys is replaced. The improvement of the p-type properties of AlN crystals by B composition is studied by first-principles calculations. The results show that the addition of B composition can significantly inhibit the intrinsic n-type performance of AlN, which is beneficial to the formation of p-type AlN. At the same time, it has been found that when the composition of B reaches 19.5%, the BAlN compound semiconductor changes from n-type characteristics to p-type characteristics. PACS: 61.72.uj, 71.55.Eq, 73.61.Ey

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