scholarly journals Thermal conductivity of hexagonal BC2P – a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (70) ◽  
pp. 42628-42632
Author(s):  
Rajmohan Muthaiah ◽  
Fatema Tarannum ◽  
Roshan Sameer Annam ◽  
Avinash Singh Nayal ◽  
Swapneel Danayat ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Room Temperature ◽  
High Thermal Conductivity ◽  
First Principles Calculations ◽  
First Principles Study

In this work, we report a high thermal conductivity (k) of 162 W m−1 K−1 and 52 W m−1 K−1 at room temperature, along the directions perpendicular and parallel to the c-axis, respectively, of bulk hexagonal BC2P (h-BC2P), using first-principles calculations.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

Where Should We Look For High Zt Materials: Suggestions From Theory.

2000 ◽  
Vol 626 ◽  
Author(s):  
M. Fornari ◽  
D. J. Singh ◽  
I. I. Mazin ◽  
J. L. Feldman
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Calculations ◽  
High Electrical Conductivity ◽  
Bulk Materials ◽  
Low Thermal Conductivity ◽  
Computational Exploration ◽  
Single Material

ABSTRACTThe key challenges in discovering new high ZT thermoelectrics are understanding how the nearly contradictory requirements of high electrical conductivity, high thermopower and low thermal conductivity can be achieved in a single material and based on this identifying suitable compounds. First principles calculations provide a material specific microscopic window into the relevant properties and their origins. We illustrate the utility of the approach by presenting specific examples of compounds belonging to the class of skutterudites that are or are not good thermoelectrics along with the microscopic reasons. Based on our computational exploration we make a suggestion for achieving higher values of ZT at room temperature in bulk materials, namely n-type La(Ru,Rh)4Sb12 with high La-filling.

Disparate strain response of the thermal transport properties of bilayer penta-graphene as compared to that of monolayer penta-graphene

2019 ◽  
Vol 21 (28) ◽  
pp. 15647-15655 ◽  
Author(s):  
Zhehao Sun ◽  
Kunpeng Yuan ◽  
Xiaoliang Zhang ◽  
Guangzhao Qin ◽  
Xiaojing Gong ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Transport Equation ◽  
First Principles ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
Strain Response ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Strain Modulation

In this study, strain modulation of the lattice thermal conductivity of monolayer and bilayer penta-graphene (PG) at room temperature was investigated using first-principles calculations combined with the phonon Boltzmann transport equation.

Intrinsic Thermal Conductivity of Wurtzite AlxGa1-xN, InxGa1-xN and InxAl1-xN From First-Principles Calculation

2015 ◽  
Author(s):  
Jinlong Ma ◽  
Baoling Huang ◽  
Wu Li ◽  
Xiaobing Luo
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Room Temperature ◽  
Mean Free Path ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Out Of Plane ◽  
Pure Compounds ◽  
Crystal Model ◽  
Thermal Conductivities

The thermal conductivities of the alloys of wurtzite AlN, GaN and InN are usually analyzed with the virtual crystal model based on the values of the constituent compounds. However, latest experiments and calculations reveal that the thermal conductivity of wurtzite InN is about three times larger than the previously used value. Thus it is necessary to reanalyze the thermal conductivities of these alloys. In this work, the intrinsic thermal conductivities of AlxGa1−xN, InxGa1−xN and InxAl1−xN are calculated with first-principles calculations along with the virtual crystal treatment. It is found that the thermal conductivities of these alloys are strongly suppressed even after a small amount of alloying. For instance, the in-plane and out-of-plane thermal conductivities of In0.99Ga0.01 N are 66 Wm−1K−1 and 76 Wm−1K−1 respectively, while they are 40 Wm−1K−1 and 48 Wm−1 K−1 for In0.99Al0.01 N, compared with the corresponding values of 130 Wm−1 K−1 and 145 Wm−1 K−1 for bulk wurtzite InN. When the fraction x varies from 0.2 to 0.8, the thermal conductivities of the alloys do not change much. Additionally, the distribution of mean free path indicates that the size effect can persist up to 10μm for both pure compounds and their alloys at room temperature.

Ultralow lattice thermal conductivity at room temperature in 2D KCuSe from first-principles calculations

2021 ◽  
Author(s):  
Zhiyuan Xu ◽  
Cong Wang ◽  
Xuming Wu ◽  
Lei Hu ◽  
Yuqi Liu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Figure Of Merit ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Thermoelectric Figure ◽  
Boltzmann Transport Theory

Ultralow lattice thermal conductivity is crucial to achieve a high thermoelectric figure of merit for thermoelectric applications. In this work, using the first-principles and phonon Boltzmann transport theory, we investigate...

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.

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

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.

Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

2021 ◽  
Author(s):  
Qiaoling Chen ◽  
Weiguo Jing ◽  
Yau-Yuen Yeung ◽  
Min Yin ◽  
Chang-Kui Duan
Keyword(s):  
First Principles ◽  
Valence State ◽  
Near Infrared ◽  
Site Occupancy ◽  
First Principles Calculations ◽  
First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

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