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

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.

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

Journal of Applied Physics ◽

10.1063/1.5006272 ◽

2018 ◽

Vol 123 (16) ◽

pp. 161408 ◽

Cited By ~ 3

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

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

10.7567/ssdm.2006.j-2-4 ◽

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

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First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides

Physical Review B ◽

10.1103/physrevb.98.235426 ◽

2018 ◽

Vol 98 (23) ◽

Cited By ~ 24

Author(s):

Peng-Fei Liu ◽

Tao Bo ◽

Juping Xu ◽

Wen Yin ◽

Junrong Zhang ◽

...

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Group Iv ◽

Two Dimensional ◽

First Principles Calculations ◽

Dimensional Group

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

RSC Advances ◽

10.1039/c4ra06763k ◽

2014 ◽

Vol 4 (90) ◽

pp. 48848-48859 ◽

Cited By ~ 9

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.

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Quadruple-layers group-IV tellurides: Low thermal conductivity and high performance two-dimensional thermoelectric materials

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00469g ◽

2021 ◽

Author(s):

Qianglin Wei ◽

Xueliang Zhu ◽

Peng-Fei Liu ◽

Yiyuan Wu ◽

Jiangjiang Ma ◽

...

Keyword(s):

Thermal Conductivity ◽

Thermoelectric Properties ◽

Thermoelectric Materials ◽

First Principles ◽

High Performance ◽

Group Iv ◽

Two Dimensional ◽

First Principles Calculations ◽

Low Thermal Conductivity

Through first-principles calculations, we report the thermoelectric properties of two-dimensional (2D) hexagonal group-IV tellurides XTe (X= Ge, Sn and Pb), with quadruple layers (QL) in Te-X-X-Te stackting sequence, as promising...

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

npj 2D Materials and Applications ◽

10.1038/s41699-021-00253-w ◽

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.

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First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

Scientific Reports ◽

10.1038/s41598-021-89042-5 ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

S. Menouer ◽

O. Miloud Abid ◽

A. Benzair ◽

A. Yakoubi ◽

H. Khachai ◽

...

Keyword(s):

Thermal Conductivity ◽

Thermodynamic Properties ◽

Ground State ◽

First Principles ◽

Essential Role ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Rare Earth Compounds ◽

First Principles Calculations ◽

Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

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First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs)

RSC Advances ◽

10.1039/d1ra01938d ◽

2021 ◽

Vol 11 (25) ◽

pp. 15486-15496

Author(s):

Enamul Haque

Keyword(s):

Thermal Conductivity ◽

Debye Temperature ◽

Layered Structure ◽

First Principles ◽

Lattice Thermal Conductivity ◽

Phonon Scattering ◽

Thermoelectric Performance

The layered structure, and presence of heavier elements Rb/Cs and Sb induce high anharmonicity, low Debye temperature, intense phonon scattering, and hence, low lattice thermal conductivity.

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