DFT aided prediction of phase stability, optoelectronic and thermoelectric properties of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double perovskites for energy harvesting technology
In this work, density functional theory (DFT) is used to find out the ground state structures of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double Perovskite (DP) halides for the first time. The DP A2AuScX6 halides were studied for their structural phase stability and optoelectronic properties in order to identify potential materials for energy harvesting systems. The stability criteria were verified by computing the formation energy, binding energy, phonon dispersion curve, stiffness constants, tolerance, and octahedral factors. The electronic band structure, carrier effective mass, density of states (DOS), and charge density distribution were calculated to reveal the nature of electronic conductivity and the chemical bonding nature present within them. For Cs2AuScX6 (Rb2AuScX6) [X = Cl, Br, I], the corresponding values of band gap [using TB-mBJ] are 1.88 (1.93), 1.68 (1.71), and 1.30 (1.32) eV. The optical constants (dielectric function, absorption coefficient, refractive index, energy loss function, photoconductivity, and reflectivity) were also calculated to get more insights into their electronic nature. For Cs2AuScX6 (Rb2AuScX6) [X = Cl, Br, I], the absorption coefficient in the visible range are 3.33 (3.45) 105 cm-1, 2.70 (2.81) 105 cm-1, and 2.13 (2.18) 105 cm-1, respectively. We also investigated the thermoelectric properties to predict promising applications in thermoelectric devices. Our calculations revealed high ZT values of 0.92, 1.07, and 1.06 for Cs2AuScX6 (X = Cl, Br, I) and 0.97, 0.99, and 1.01 for Rb2AuScX6 (X = Cl, Br, I) at 300 K. To further aid in predicting any novel materials, routine research was also done on the thermo-mechanical characteristics. The results suggest the compounds considered as potential candidates for use in solar cells and/or thermoelectric devices.
Atomically sharp 1D SbSeI, SbSI and SbSBr with high stability and novel properties for microelectronic, optoelectronic, and thermoelectric applications
Eco-friendly Bismuth Based Double Perovskites X$_2$NaBiCl$_6$ (X=Cs, Rb, K) for Optoelectronic and Thermoelectric Applications: A First-Principles Study
Tailoring the Optoelectronic, Photocatalytic, Thermoelectric and Thermodynamic Properties of Halides Li2InBiX6 (X = Cl, Br, I) for Energy Conversion: A DFT Study
Princess Nourah Bint Abdulrahman University（公主诺拉·宾特·阿卜杜勒拉赫曼大学）；University of West Bohemia（西波希米亚大学）；University of Sargodha（萨尔戈达大学）；King Saud University（沙特国王大学）；Gachon University（迦南大学）
Optoelectronic and Thermoelectric Properties of High-Performance AlSb Semiconductors
S.U. Umarov Physical-Technical Institute of NAST（S.U. 乌马罗夫物理技术研究所 (NAST)）；School of Optoelectronic Engineering & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications（重庆邮电大学光电工程学院及CQUPT-BUL创新学院）；Tajik National University（塔吉克斯坦国立大学）
Thermodynamic Phase Stability, Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of the III-V Semiconductor AlSb for Energy Conversion Applications
S.U. Umarov Physical-Technical Institute of NAST（纳兹尔科学院苏·乌马尔物理技术研究所）；School of Optoelectronic Engineering & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications（重庆邮电大学光电工程学院与CQUPT-BUL创新学院）
First-Principles Study of Novel Lead-Free Double Perovskite \b{eta}2SnGeX6 (\b{eta} = K, Rb; X = Cl, Br, I) for thermomechanical, optoelectronic and outstanding thermoelectric applications
First-principles insights into the optoelectronic and thermoelectric properties of X3NbY4(X= Cu, Ag, Au; Y=S, Se, Te) sulvanite compounds for energy applications
Thermoelastic Harvesting Outperforming Thermoelectric Generators Below 100 °C
Helmholtz-Zentrum Dresden–Rossendorf（德累斯顿-罗森多夫亥姆霍兹中心）；TUD Dresden University of Technology（德累斯顿工业大学）；Hochschule für Technik und Wirtschaft Dresden（德累斯顿应用技术大学）
Defect-Engineered Multifunctionality in Cu-Doped Bi2Te2: Interplay of Thermoelectric, Piezoelectric, and Optoelectronic Properties from First-Principles Insights
University of West Bohemia（西波希米亚大学）；Riphah International University（里帕赫国际大学）；Northern Border University（北部边界大学）
First-Principles Investigation of Sr2PrSbO6 Double Perovskite: An Emerging Aspirant for Electrocatalysis, Plasmonic, Photonics, Thermoelectric and Solar Cell Applications
Interfacial effect on the optoelectronic and piezoelectric properties of Ge-Sn terminated Halide Perovskite heterostructure from first-principles study
Pachhunga University College（帕丘恩加大学学院）；King Saud University（沙特国王大学）
Thermoelectric degrees of freedom determining thermoelectric efficiency
由于热电效应，热能可以直接转换成电能。由于这种转换实现了清洁能源技术，例如废热回收和能量收集，因此已经做出了大量努力来寻找热电材料。在材料品质因数$zT$代表热电器件的能量转换效率的信念下，半个世纪以来已经探索了各种高峰值-$zT$材料。然而，热电性能随温度$zT$变化很大，因此单个值$zT$不能准确地表示器件效率。在这里，我们表明，热电转换的效率是完全由\emph{three}参数$Z_{\mathrm{gen}}$，$τ$和$β$，我们称之为\emph{thermoelectric degrees of freedom}。$Z_{\mathrm{gen}}$是材料性能的平均值，是传统品质因数的概括。反映材料性质梯度的$τ$和$β$分别与由汤姆逊效应和不对称焦耳热引起的逸出热成比例。我们的发现为实现高热电效率提出了新的方向;增加一个热电自由度可以提高效率。例如，与单一材料腿的最佳效率相比，通过调整分段腿中的热电自由度，热电效率可以提高高达176%。
