Density of States Effective Mass for p-Type Mg2Si–Mg2Sn Solid Solutions: Comparison between Experiments and First-Principles Calculations

2020 ◽  
Vol 124 (28) ◽  
pp. 14987-14996 ◽  
Author(s):  
Johannes de Boor ◽  
Alexandre Berche ◽  
Philippe Jund
Keyword(s):  
Effective Mass ◽  
Density Of States ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculations ◽  
P Type

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Defect Complexes and Non-Equilibrium Processes Underlying the P-Type Doping of GaN

1998 ◽  
Vol 537 ◽  
Author(s):  
Fernando A. Reboredo ◽  
Sokrates T. Pantelides
Keyword(s):  
High Temperature ◽  
Experimental Evidence ◽  
First Principles ◽  
Final Anneal ◽  
First Principles Calculations ◽  
Defect Complexes ◽  
Equilibrium Processes ◽  
Open Questions ◽  
High Temperature Anneal ◽  
P Type

AbstractIt is well known that hydrogen plays a key role in p-type doping of GaN. It is believed that H passivates substitutional Mg during growth by forming a Mgs-N-Hi complex; in subsequent annealing, H is removed, resulting in p-type doping. Several open questions have remained, however, such as experimental evidence for other complexes involving Mg and H and difficulties in accounting for the relatively high-temperature anneal needed to remove H. We present first principles calculations in terms of which we show that the doping process is in fact significantly more complex. In particular, interstitial Mg plays a major role in limiting p-type doping. Overall, several substitutional/interstitial complexes form and can bind H, with vibrational frequencies that account for hitherto unidentified observed lines. We predict that these defects, which limit doping efficiency, can be eliminated by annealing in an atmosphere of H and N prior to the final anneal that removes H.

An effective and efficient approach to p-type AlN by Be2:O codoping from first-principles calculations

2016 ◽  
Vol 30 (20) ◽  
pp. 1650257
Author(s):  
Meng Zhao ◽  
Wenjun Wang ◽  
Jun Wang ◽  
Junwei Yang ◽  
Weijie Hu ◽  
...  
Keyword(s):  
First Principles ◽  
Ionization Energy ◽  
Hole Concentration ◽  
Valence Band Maximum ◽  
First Principles Calculations ◽  
Mutual Compensation ◽  
Efficient Approach ◽  
P Type ◽  
Codoping Method

Various Be:O-codoped AlN crystals have been investigated via first-principles calculations to evaluate the role of the different combinations in effectively and efficiently inducing p-type carriers. It is found that the O atom is favored to bond with two Be atoms. The formed Be2:O complexes decrease the acceptor ionization energy to 0.11 eV, which is 0.16 eV lower than that of an isolated Be in AlN, implying that the hole concentration could probably be increased by 2–3 orders of magnitude. The electronic structure of Be2:O-codoped AlN shows that the lower ionization energy can be attributed to the interaction between Be and O. The Be–O complexes, despite failing to induce p-type carriers for the mutual compensation of Be and O, introduce new occupied states on the valence-band maximum (VBM) and hence the energy needed for the transition of electrons to the acceptor level is reduced. Thus, the Be2:O codoping method is expected to be an effective and efficient approach to realizing p-type AlN.

scholarly journals Rich p -type-doping phenomena in boron-substituted silicene systems

2020 ◽  
Vol 7 (12) ◽  
pp. 200723
Author(s):  
Hai Duong Pham ◽  
Wu-Pei Su ◽  
Thi Dieu Hien Nguyen ◽  
Ngoc Thanh Thuy Tran ◽  
Ming-Fa Lin
Keyword(s):  
Charge Transfer ◽  
Fermi Level ◽  
Charge Density ◽  
Electronic Properties ◽  
First Principles ◽  
Chemical Environment ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Essential Properties ◽  
P Type

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

Formation of solid solutions of gallium in Fe–Cr and Fe–Co alloys: Mössbauer studies and first-principles calculations

2014 ◽  
Vol 614 ◽  
pp. 297-304 ◽  
Author(s):  
V.V. Serikov ◽  
N.M. Kleinerman ◽  
A.V. Vershinin ◽  
N.V. Mushnikov ◽  
A.V. Protasov ◽  
...  
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculations ◽  
Mössbauer Studies ◽  
Co Alloys

Structural design principles for low hole effective mass s-orbital-based p-type oxides

2017 ◽  
Vol 5 (23) ◽  
pp. 5772-5779 ◽  
Author(s):  
Viet-Anh Ha ◽  
Francesco Ricci ◽  
Gian-Marco Rignanese ◽  
Geoffroy Hautier
Keyword(s):  
Effective Mass ◽  
First Principles ◽  
Structural Design ◽  
Carrier Mobility ◽  
Design Principles ◽  
Hole Effective Mass ◽  
P Type

We demonstrate through first principles computations how the metal–oxygen–metal angle directly drives the hole effective mass (thus the carrier mobility) in p-type s-orbital-based oxides.

Parameterization of dilute Ising model for iron-containing lanthanum gallate and aluminate solid solutions based on first-principles calculations

2020 ◽  
Vol 348 ◽  
pp. 115283
Author(s):  
Robert A. Evarestov ◽  
Andrei V. Bandura ◽  
Mariia D. Sapova ◽  
Dmitry A. Korolev ◽  
Natalia V. Chezhina
Keyword(s):  
Ising Model ◽  
Solid Solutions ◽  
First Principles ◽  
Lanthanum Gallate ◽  
First Principles Calculations ◽  
Dilute Ising Model

scholarly journals Correction: p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations

2020 ◽  
Vol 22 (3) ◽  
pp. 1784-1784
Author(s):  
Weiwei Wang ◽  
Yang Zhong ◽  
Dahuai Zheng ◽  
Hongde Liu ◽  
Yongfa Kong ◽  
...  
Keyword(s):  
First Principles ◽  
Defect Structure ◽  
Chem Phys ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Nitrogen Doped ◽  
Conductivity Mechanism ◽  
P Type ◽  
Phys Chem Chem Phys

Correction for ‘p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations’ by Weiwei Wang et al., Phys. Chem. Chem. Phys., 2020, 22, 20–27.

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