First-principles calculations to investigate mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP

The calculated thermoelectric figure of merit ZT as a function of temperature for n-type antiferromagnetic DO3 V3Al and p-type antiferromagnetic DO3 V3Al is investigated.

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First-principles calculations of intrinsic defects in the p-type semiconductor CuAlO2

Canadian Journal of Physics ◽

10.1139/p10-095 ◽

2010 ◽

Vol 88 (12) ◽

pp. 927-932 ◽

Cited By ~ 16

Author(s):

Dan Huang ◽

Yuanming Pan

Keyword(s):

First Principles ◽

Defect Formation ◽

First Principles Calculations ◽

Image Charge ◽

Intrinsic Defects ◽

Type Conductivity ◽

The Poor ◽

Type Semiconductor ◽

P Type ◽

Formation Energies

Intrinsic defects, including vacancies at the Cu and Al sites (VCu and VAl), substitutional Cu at the Al site (CuAl), and interstitial O (Oi), have been proposed to be responsible for the p-type conductivity in CuAlO2. We have investigated the formation energies of these and other intrinsic defects in CuAlO2 using GGA+U calculations. Our results support previous studies that the potential alignment and image charge correction are required in the calculation of defect formation energies by using the supercell approach. In CuAlO2, these p-type defects (VCu, VAl, CuAl, and Oi) invariably have lower formation energies than their n-type counterparts. Particularly, VCu and CuAl have the lowest formation energies among intrinsic defects, and therefore are most likely responsible for the p-type conductivity. However, the transition levels of the VCu and CuAl defects are deep, which are responsible for the poor p-type conductivity in CuAlO2.

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A first-principles study of the thermoelectric properties of rhombohedral GeSe

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05153h ◽

2020 ◽

Vol 22 (4) ◽

pp. 1911-1922

Author(s):

Kunpeng Yuan ◽

Zhehao Sun ◽

Xiaoliang Zhang ◽

Xiaojing Gong ◽

Dawei Tang

Keyword(s):

Transport Properties ◽

Thermoelectric Properties ◽

Thermoelectric Materials ◽

First Principles ◽

High Performance ◽

First Principles Calculations ◽

Thermoelectric Transport ◽

First Principles Study ◽

Thermoelectric Transport Properties ◽

P Type

This work offers insights into the thermoelectric transport properties in rhombohedral GeSe by first-principles calculations and demonstrates that both p-type and n-type GeSe are potential high-performance thermoelectric materials.

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Study on Phases and Thermoelectric Properties of Bulk Fe4Sb12 and Fe3CoSb12 Prepared by Milling and Sintering

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.121-126.1526 ◽

2011 ◽

Vol 121-126 ◽

pp. 1526-1529

Author(s):

Ke Gao Liu ◽

Jing Li

Keyword(s):

Thermoelectric Properties ◽

Impurity Phase ◽

Semiconductor Materials ◽

Thermal Constant ◽

X Ray Diffraction ◽

X Ray ◽

Seebeck Coefficients ◽

Maximum Value ◽

Type Semiconductor ◽

P Type

Bulk Fe4Sb12 and Fe3CoSb12 were prepared by sintering at 600 °C. The phases of samples were analyzed by X-ray diffraction and their thermoelectric properties were tested by electric constant instrument and laser thermal constant instrument. Experimental results show that, the major phases of bulk samples are skutterudite with impurity phase FeSb2. The electric resistivities of the samples increase with temperature rising at 100~500 °C. The bulk samples are P-type semiconductor materials. The Seebeck coefficients of the bulk Fe4Sb12 are higher than those of bulk Fe3CoSb12 samples at 100~200 °C but lower at 300~500 °C. The power factor of the bulk Fe4Sb12 samples decreases with temperature rising while that of bulk Fe3CoSb12 samples increases with temperature rising at 100~500 °C. The thermal conductivities of the bulk Fe4Sb12 samples are relatively higher than those of and Fe3CoSb12, which maximum value is up to 0.0974 Wm-1K-1. The ZT value of bulk Fe3CoSb12 increases with temperature rising at 100~500 °C, the maximum value is up to 0.031.The ZT values of the bulk Fe4Sb12 samples are higher than those of bulk Fe3CoSb12 at 100~300 °C while lower at 400~500 °C.

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

MRS Proceedings ◽

10.1557/proc-537-g5.3 ◽

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.

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

Modern Physics Letters B ◽

10.1142/s0217984916502572 ◽

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.

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The electronic structure and thermoelectric properties of BiTl9Te6 and SbTl9Te6: First-principles calculations

Journal of Applied Physics ◽

10.1063/1.4938058 ◽

2015 ◽

Vol 118 (23) ◽

pp. 235703 ◽

Cited By ~ 1

Author(s):

Li Bin Guo ◽

Lingyun Ye ◽

Yuan Xu Wang ◽

Jue Ming Yang ◽

Yu Li Yan ◽

...

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

First Principles ◽

First Principles Calculations

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Synthesis, crystal structure and thermoelectric properties of a new metal telluride Ba3Ag3InTe6

Inorganic Chemistry Frontiers ◽

10.1039/c7qi00210f ◽

2017 ◽

Vol 4 (9) ◽

pp. 1458-1464 ◽

Cited By ~ 2

Author(s):

M.-Y. Lee ◽

D. I. Bilc ◽

E. Symeou ◽

Y.-C. Lin ◽

I.-C. Liang ◽

...

Keyword(s):

Crystal Structure ◽

Transport Properties ◽

Valence Band ◽

Thermoelectric Properties ◽

Type Semiconductor ◽

P Type

A new p-type semiconductor Ba3Ag3InTe6 with transport properties dominated by the layer [Ag3Te4]5− distributed in the valence band.

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

Royal Society Open Science ◽

10.1098/rsos.200723 ◽

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.

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