Computational Revolutions in Lattice Thermal Conductivity

2021 ◽  
Vol 324 ◽  
pp. 181-187
Author(s):  
Lahiruni Isurika Ranasinghe ◽  
Chung Hao Hsu
Keyword(s):  
Thermal Conductivity ◽  
Lattice Dynamics ◽  
Lattice Thermal Conductivity ◽  
Computational Approach ◽  
Semiconductor Materials ◽  
First Principle ◽  
Boltzmann Transport ◽  
Semiconducting Materials ◽  
Principle Calculation ◽  
First Principle Calculation

Understanding and controlling the phonon, the dominant heat carrier of semiconductor materials, is essential to developing a wide variety of applications. This article studies the theoretical and computational approach of the calculation of lattice thermal conductivity of semiconducting materials. Despite having different methods to calculate the lattice thermal conductivity, first-principle estimates predict more accurately in most applications. This motivates to present the descriptive explanation on first-principle calculation with the combination of lattice dynamics and Boltzmann transport equation. Finally, we summarized an overview of the recent achievements and opportunities.

scholarly journals Lattice thermal conductivity of borophene from first principle calculation

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Huaping Xiao ◽  
Wei Cao ◽  
Tao Ouyang ◽  
Sumei Guo ◽  
Chaoyu He ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

scholarly journals Computational Envision of Structural, Electronic, Mechanical and Thermoelectric Properties of PdXSn (X=Zr, Hf) half Heusler compounds

2022 ◽  
Author(s):  
Bindu Rani ◽  
Aadil Wani ◽  
Utkir Sharopov ◽  
Kulwinder Kaur ◽  
Shobhna Dhiman
Keyword(s):  
Band Gap ◽  
Thermoelectric Properties ◽  
Lattice Thermal Conductivity ◽  
First Principle ◽  
Heusler Compounds ◽  
Boltzmann Transport ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Good Thermal Stability ◽  
Indirect Band Gap

Half heusler compounds have gained attention due to their excellent properties and good thermal stability. In this paper, using first principle calculation and Boltzmann transport equation, we have investigated structural, electronic, mechanical and thermoelectric properties of PdXSn (X=Zr,Hf) half Heusler materials. These materials are indirect band gap semiconductors with band gap of 0.52 (0.44) for PdZrSn (PdHfSn). Calculations of elastic and phonon characteristics show that both materials are mechanically and dynamically stable. At 300K the magnitude of lattice thermal conductivity observed for PdZrSn is 15.16 W/mK and 9.53 W/mK for PdHfSn. The highest ZT value for PdZrSn and PdHfSn is 0.32 and 0.4 respectively.

Electronic Structure and Transport Properties of La2Zr2O7 Pyrochlore from First Principles

2018 ◽  
Vol 281 ◽  
pp. 767-773
Author(s):  
Zheng Li ◽  
Wei Pan
Keyword(s):  
Thermal Conductivity ◽  
Transport Properties ◽  
Electron Concentration ◽  
Boltzmann Transport ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Electronic Thermal Conductivity ◽  
Transport Calculation ◽  
Scattering Time ◽  
High Temperature Electronic

The first principle calculation as well as the Boltzmann transport calculation have been employed to study the high temperature electronic transport properties of pyrochlore La2Zr2O7. Combing constant scattering time approximation and experiment data, the electronic thermal conductivity and electron concentration are calculated as a function of temperature. The electronic thermal conductivity is 2.6×10-4 W/(m.s) at 1270K and 7.2×10-3 W/(m.s) at 1770K. The electron concentration increase rapidly with when the temperature is above 1600K.

scholarly journals Electronic structure and Thermoelectric Properties of Hybrid Organic-Inorganic Perovskites [NH3-(CH2)3-COOH]2CdCl4

2021 ◽  
Vol 22 (4) ◽  
pp. 750-755
Author(s):  
Elmustafa Ouaaka ◽  
Said Kassou ◽  
Mahmoud Ettakni ◽  
Salaheddine Sayouri ◽  
Ahmed Khmou ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structure ◽  
Figure Of Merit ◽  
First Principle ◽  
Generalized Gradient ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Generalized Gradient Approximation ◽  
Thermoelectric Characteristic ◽  
Good Agreement

In this work, we conducted the first principle calculation of electronic structure and transport properties of [NH3-(CH2)3-COOH]2CdCl4 (Acid-Cd). The generalized gradient approximation is used in structural optimization and electronic structure. The theoretical band gap value found is in good agreement with experimental. Electronic thermal conductivity, electrical conductivity, Seebeck coefficient (S) and figure of merit (ZT) have been calculated using semi-local Boltzmann theory to predict the thermoelectric characteristic of the studied materials.

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 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

Sign in / Sign up

Export Citation Format

Share Document