Advancement in the thermoelectric performance of bulk SnSe: GGA+U approach for band gap calculation and strain induced thermal conductivity

IF 5.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Research Bulletin Pub Date : 2024-11-06 DOI:10.1016/j.materresbull.2024.113181

Hashir P , Parvathy T , Aadil Fayaz Wani , Kulwinder Kaur , P․P Pradyumnan

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Abstract

The utilization of thermoelectric technology for harnessing electricity from waste heat has received considerable interest in recent years. Nevertheless, it is essential to develop high-performance thermoelectric materials that exhibit outstanding conversion efficiency to satisfy the world's energy needs. Density Functional Theory (DFT) techniques have gained wide spread recognition as computational simulation methods for determining electronic properties within materials science. The Boltzmann transport equation, used in conjunction with DFT, serves as a valuable tool for predicting the thermoelectric characteristics of various materials. In this investigation, we conducted a comprehensive analysis of the thermoelectric properties of SnSe using the Quantum Espresso software. Generalized gradient approximations were used as the exchange-correlation functional, which approximates the exchange and correlation energies between electrons in many-body problems. The investigation of core electrons employed ultrasoft pseudopotentials. Additionally, the Hubbard correction tool was applied for the final calculation of the band gap. The optimized structure used for the investigation of the thermoelectric properties of bulk SnSe was supported by the BoltzTraP code. Thermal conductivity studies were conducted using Slack's equation, which incorporates both elastic and lattice characteristics. The examination focused on assessing the impact of changes in lattice strain on lattice thermal conductivity. Notably, a significant alteration in the thermoelectric figure of merit was observed due to the applied lattice strain.

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体SnSe热电性能的进步：带隙计算和应变诱导热导率的 GGA+U 方法

近年来，利用余热发电的热电技术受到了广泛关注。然而，为满足世界能源需求，开发具有出色转换效率的高性能热电材料至关重要。密度泛函理论（DFT）技术作为确定材料科学中电子特性的计算模拟方法，已得到广泛认可。与 DFT 结合使用的玻尔兹曼输运方程是预测各种材料热电特性的重要工具。在这项研究中，我们使用 Quantum Espresso 软件对 SnSe 的热电特性进行了全面分析。我们使用广义梯度近似作为交换相关函数，该函数近似于多体问题中电子间的交换和相关能量。对核心电子的研究采用了超软伪势。此外，在最终计算带隙时还使用了哈伯德修正工具。BoltzTraP 代码支持用于研究块状 SnSe 热电特性的优化结构。导热性研究采用了斯拉克方程，其中包含了弹性和晶格特性。研究重点是评估晶格应变变化对晶格热导率的影响。值得注意的是，由于施加了晶格应变，热电功勋值发生了显著变化。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Materials Research Bulletin 工程技术-材料科学：综合

CiteScore

9.80

自引率

5.60%

发文量

372

审稿时长

42 days

期刊介绍： Materials Research Bulletin is an international journal reporting high-impact research on processing-structure-property relationships in functional materials and nanomaterials with interesting electronic, magnetic, optical, thermal, mechanical or catalytic properties. Papers purely on thermodynamics or theoretical calculations (e.g., density functional theory) do not fall within the scope of the journal unless they also demonstrate a clear link to physical properties. Topics covered include functional materials (e.g., dielectrics, pyroelectrics, piezoelectrics, ferroelectrics, relaxors, thermoelectrics, etc.); electrochemistry and solid-state ionics (e.g., photovoltaics, batteries, sensors, and fuel cells); nanomaterials, graphene, and nanocomposites; luminescence and photocatalysis; crystal-structure and defect-structure analysis; novel electronics; non-crystalline solids; flexible electronics; protein-material interactions; and polymeric ion-exchange membranes.