当前位置: X-MOL 学术Appl. Phys. A › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Structural, elastic, electronic, and thermoelectric properties of chalcopyrite B2BiN alloys: a first-principles study
Applied Physics A ( IF 2.7 ) Pub Date : 2020-06-20 , DOI: 10.1007/s00339-020-03725-w
Slimane Tab , Abdelkader Boudali , Mohamed Berber , Mohamed Driss khodja , Omari Lhaj El Hachemi , Hayat Moujri

In this paper, we have investigated the structural, elastic, electronic, and thermoelectric properties of chalcopyrite B2BiN using the first-principles calculations via the density functional theory (DFT) implemented in wien2k code. We negative the energy formation founded indicates the stability of these alloys in ambient conditions. The obtained results predict that the studied system shows a brittle and stiff behavior based on the analysis of the elastic constants and their derived parameters such as Young’s modulus (220–240 GPa), Poisson’s ratio (0.163–0.188), and the Debye temperature (503.33 K). Moreover, the compound has an indirect bandgap of 1.37 eV, which is close to the ideal value of 1.40 eV for the solar light absorber. Its merit factor (ZT) varies from 0.96 and 0.92 for temperatures ranging between 300 and 900 K and a high value of the Seebeck coefficient (S) of 2750 μV/K at 300; these two important parameters allow the B2BiN structure to have an improvement in thermoelectric performance and can be a potential candidate for solar panel devices. To the best of our knowledge and according to the researches available in the literature, there are no experimental and theoretical studies on elastic and thermoelectric properties of B2BiN.

中文翻译:

黄铜矿 B2BiN 合金的结构、弹性、电子和热电性能:第一性原理研究

在本文中,我们通过在 wien2k 代码中实现的密度泛函理论 (DFT),使用第一性原理计算研究了黄铜矿 B2BiN 的结构、弹性、电子和热电特性。我们否定所建立的能量形成表明这些合金在环境条件下的稳定性。根据对弹性常数及其衍生参数(如杨氏模量 (220–240 GPa)、泊松比 (0.163–0.188) 和德拜温度 ( 503.33 K)。此外,该化合物的间接带隙为 1.37 eV,接近太阳能光吸收剂的理想值 1.40 eV。其优值因数 (ZT) 在 0.96 和 0 之间变化。对于 300 到 900 K 之间的温度范围为 92,并且在 300 时塞贝克系数 (S) 的高值为 2750 μV/K;这两个重要参数使 B2BiN 结构在热电性能方面有改进,并且可以成为太阳能电池板器件的潜在候选者。据我们所知,根据文献中可用的研究,没有关于 B2BiN 的弹性和热电特性的实验和理论研究。
更新日期:2020-06-20
down
wechat
bug