First principle study of electronic, optoelectronic, and thermoelectric properties of zintl phase alloys BaAg2X2 (X = S, Se, Te) for renewable energy

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of Physics and Chemistry of Solids Pub Date : 2024-11-04 DOI:10.1016/j.jpcs.2024.112430
Omar Zayed , Ghulam M. Mustafa , Fawziah Alhajri , G.I. Ameereh , Tariq M. Al-Daraghmeh , Bisma Younas , Majed Y. Almashnowi , N. Sfina , Q. Mahmood
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Abstract

Novel Zintl phases exhibiting promising thermoelectric properties have garnered considerable traction, largely attributed to the accuracy of computational estimates. In the present investigation, the density functional theory-based WIEN2k code is employed to analyze the structural, optoelectronic, and transport behavior of the BaAg2X2 (X = S, Se, Te) Zintl phase. All these compositions belong to the stable trigonal phase with nominal expansion in the unit cell with the replacement of S with Se and Te. A negative value of enthalpy of formation of −2.30, −2.0, and −1.80 for BaAg2S2, BaAg2Se2, and BaAg2Te2, respectively, assures their thermodynamic stability. These compositions demonstrate dynamic stability, as evidenced by the nonexistence of negative (-ve) frequency values in their phonon spectra. Increasing the size of chalcogens enhances the spin-orbit coupling and reduces the bandgap value from 2.10 to 1.55 eV. The examination of optical response suggests that studied compositions display high absorption and low energy loss in the visible range, rendering them suitable for optoelectronic devices. The temperature-dependent transport behavior is computed using BoltzTrap code, and the RT value of power factor is recorded as 0.89 × 1011, 0.65 × 1011, and 0.54 × 1011 Wm− 1K− 2 for BaAg2X2 (X = S, Se, Te). A high power factor value at elevated temperatures indicates the promising efficacy of studied compositions in thermoelectric device applications.
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用于可再生能源的锌相合金 BaAg2X2(X = S、Se、Te)的电子、光电和热电特性的第一原理研究
新型 Zintl 相表现出良好的热电特性,在很大程度上归功于计算估算的准确性,因此获得了相当大的关注。本研究采用基于密度泛函理论的 WIEN2k 代码来分析 BaAg2X2(X = S、Se、Te)Zintl 相的结构、光电和传输行为。所有这些成分都属于稳定的三方相,随着 S 与 Se 和 Te 的置换,单位晶胞中的 S 名义膨胀。BaAg2S2、BaAg2Se2 和 BaAg2Te2 的形成焓分别为-2.30、-2.0 和-1.80,这一负值确保了它们的热力学稳定性。这些成分显示出动态稳定性,其声子谱图中不存在负(-ve)频率值就是证明。增加缩醛的尺寸会增强自旋轨道耦合,并将带隙值从 2.10 eV 降至 1.55 eV。对光学响应的研究表明,所研究的成分在可见光范围内具有高吸收率和低能量损失,因此适合用于光电设备。使用 BoltzTrap 代码计算了随温度变化的传输行为,BaAg2X2(X = S、Se、Te)的功率因数 RT 值分别为 0.89 × 1011、0.65 × 1011 和 0.54 × 1011 Wm- 1K-2。高温下的高功率因数值表明,所研究的成分在热电设备应用中具有良好的功效。
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来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
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