A Theoretical Investigation of the Stability, Electronic, Optical, and Thermoelectric Properties of BaLiP,Physica Status Solidi (B) - Basic Solid State Physics

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A Theoretical Investigation of the Stability, Electronic, Optical, and Thermoelectric Properties of BaLiP
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2021-06-02 , DOI: 10.1002/pssb.202100068
Bonaventure Dusabe ₁ , Guy Moise Dongho‐Nguimdo _{2,

3} , Hamza AH Mohammed ₄ , Daniel P. Joubert ₅

Affiliation

The density functional theory and post density functional theory techniques are used to investigate the properties of BaLiP for potential applications in photovoltaic and thermoelectric (TE) applications. Density functional calculations of the cohesive energy, phonon-dispersion, and elastic constant studies establish structural, dynamical, and mechanical stability of the compound. Density functional calculations show that BaLiP is a direct bandgap semiconductor while optical properties at the Bethe–Salpeter equation level of approximation suggest that BaLiP is anisotropic with the optical bandgaps of

2.22

and

1.59

eV for in-plane and out-of-plane absorption, respectively. A maximum absorption coefficient of

4.35 \times 10^{5}

{cm}^{- 1}

for in-plane and

5.02 \times 10^{5}

{cm}^{- 1}

for out-of-plane absorption in the visible range at

2.69

and

2.63

eV is found, respectively. Lattice thermal conductivity is computed using a Boltzmann transport equation approach. The calculations reveal that the average lattice thermal conductivity is

2.495

{Wm}^{- 1}

K^{- 1}

at room temperature. The figure of merit, which is the main criterion for estimating the TE potential of a material, is estimated to have a maximum of

0.6

at 1000 K at a hole carrier concentration of

10^{19}

{cm}^{- 3}

. This study shows that BaLiP has some promise as a candidate for applications in electronics, optoelectronics, and TE applications.

中文翻译：

BaLiP 稳定性、电子、光学和热电特性的理论研究

密度泛函理论和后密度泛函理论技术用于研究 BaLiP 在光伏和热电 (TE) 应用中的潜在应用的特性。内聚能、声子色散和弹性常数研究的密度泛函计算确定了化合物的结构、动力学和机械稳定性。密度泛函计算表明 BaLiP 是直接带隙半导体，而 Bethe-Salpeter 方程近似水平的光学性质表明 BaLiP 是各向异性的，光学带隙为