Structural, elastic, bonding, optoelectronic, and some thermo-physical properties of transition metal dichalcogenides ZrX2 (X = S, Se, Te): Insights from ab-initio calculations
Md. Mahamudujjaman, Md. Asif Afzal, R. S. Islam, S. H. Naqib
Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via ab-initio technique in this study. Elastic anisotropy indices, atomic bonding character, optoelectronic properties and thermo-physical parameters including melting temperature and minimum phonon thermal conductivity are investigated for the first time. All the TMDCs under investigation possess significant elastic anisotropy and layered structural features. ZrX2 (X = S, Se, Te) compounds are fairly machinable, and ZrS2 and ZrSe2 are moderately hard. ZrTe2, on the other hand, is significantly softer. Both covalent and ionic bondings contribute in the crystals. Electronic band structure calculations display semiconducting behavior for ZrS2 and ZrSe2 and metallic behavior for ZrTe2. Energy dependent optoelectronic parameters exhibit good correspondence with the underlying electronic energy density of states features. ZrX2 (X = S, Se, Te) compounds absorb ultraviolet radiation effectively. The reflectivity spectrum, R(w), remains over 50% in the energy range from 0 eV to 20 eV for ZrTe2. Therefore, this TMDC has wide band and nonselective high reflectivity and can be used as an efficient reflector to reduce solar heating. Debye temperature, melting point and minimum phonon thermal conductivity of the compounds under study are low and show excellent correspondence with each other and also with the elastic and bonding characteristics.
Possible applications of Mo2C in the orthorhombic and hexagonal phases explored via ab-initio investigations of elastic, bonding, optoelectronic and thermophysical properties
Finite temperature optoelectronic properties of BAs from first principles
砷化硼（BAs）的高导热性使其成为一种有前途的材料，用于热管理是核心的光电应用。在本工作中，我们研究了BAs的有限温度光电性质，同时考虑了电子-声子耦合和热膨胀。包含电子-声子耦合证明了捕获材料的光电性质的温度依赖性是必要的，而由于BA的高度共价键合特性，热膨胀的贡献可以忽略不计。我们预测，随着温度的升高，光学吸收开始受到红移，吸收峰变得更平滑，声子辅助吸收的能量低于那些的光学间隙具有一个系数，位于范围$10^{-3}$到$10^{-4}$ cm $^{-1}$。我们还表明，良好的协议与测量的BAs的间接带隙只有获得准确的交换，电子-声子耦合，自旋-轨道耦合效应都包括在计算中。
Atomically sharp 1D SbSeI, SbSI and SbSBr with high stability and novel properties for microelectronic, optoelectronic, and thermoelectric applications
First Principal Investigations to Explore the Half-metallicity, Structural, Mechanical, and Optoelectronic Properties of Sodium-Based Fluoroperovskites NaYF3 (Y = Sc and Ti) for Applications in Spintronics and Optoelectronics
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）
Classification of Metal - Insulator Transitions: Relating characteristic Properties to Quantum Chemical Bonding Descriptors
RWTH Aachen University（亚琛工业大学）；John A. Paulson School of Engineering and Applied Sciences, Harvard University（哈佛大学约翰·A·保尔森工程与应用科学学院）；School of Advanced Materials JNCASR（JNCASR高级材料学院）；Forschungszentrum Jülich GmbH（于利希研究中心有限公司）
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）
Sn(II)-containing phosphates as optoelectronic materials
我们利用第一性原理计算对磷酸锡作为光电材料进行了理论研究。我们专注于已知的原型材料Sn $_n$ P $_2$ O $_{5+n}$（n=2，3，4，5）和以前未报道的化合物，SnP $_2$ O $_6$（n=1），我们发现使用全局优化结构预测。电子结构计算表明，这些化合物都具有大于3.2 eV的大带隙，这意味着它们对可见光是透明的。这些化合物中的几种显示出相对低的空穴有效质量（$\sim$ 2-3 m $_0$），与电子质量相当。这表明潜在的双极导电性取决于掺杂。分散的价带边缘的低空穴质量，源于Sn 5s轨道和磷酸基团之间的反键杂化。结构搜索过程中产生的亚稳结构的结构-性能关系的分析显示，在带隙和载流子有效质量的组合相当大的变化，这意味着这些属性的化学可调谐性。相对高的带隙，低载流子质量和高化学稳定性的不寻常的组合表明这些锡（II）磷酸盐，包括p型透明导体可能的光电应用。与此相关，掺杂材料的计算表明低可见光吸收，结合高等离子体频率。
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）
Computational study of structural, elastic, electronic, phonon dispersion relation and thermodynamic properties of orthorhombic CaZrS$_3$ for optoelectronic applications
A comparative study of the structural, elastic, thermophysical, and optoelectronic properties of CaZn$_2$X$_2$ (X = N, P, As) semiconductors via ab-initio approach
本文用密度泛函理论计算了三元半导体CaZn $_2$ X $_2$（X = N，P，As）的结构、弹性、晶格动力学、热物理和光电性质.所得到的晶格参数与实验值和其他理论结果吻合得很好。这些弹性常数满足机械稳定性准则。此外，许多热物理参数的这些化合物，包括德拜温度，平均声速，熔化温度，热容，晶格热导率等的弹性常数和模量的综合分析表明，CaZn $_2$ X $_2$化合物具有较好的可加工性，相对较高的维氏硬度和相对较低的德拜温度。首次研究了CaZn $_2$ P $_2$和CaZn $_2$ As $_2$的声子色散曲线和声子态密度。从声子色散曲线可以看出，体相CaZn $_2$ X $_2$（X = N，P，As）化合物是动态稳定的.通过能带结构和电子态能量密度研究了其电子性质。电子能带结构表明，CaZn $_2$ N $_2$和CaZn $_2$ As $_2$具有直接带隙，而化合物CaZn $_2$ P $_2$具有间接带隙.研究了CaZn $_2$ X $_2$（X = N，P，As）化合物的成键特性。与能量相关的光学参数与电子态的能量密度特征有很好的对应关系。我们对这些半导体材料的反射率、吸收系数、折射率、介电函数、电导率和损耗函数进行了深入的讨论。对CaZn $_2$ X $_2$（X = N，P，As）的光吸收光谱、反射光谱和折射率的研究表明，该化合物有望用于光电子器件…
First-principles insights into the optoelectronic and thermoelectric properties of X3NbY4(X= Cu, Ag, Au; Y=S, Se, Te) sulvanite compounds for energy applications
Structural, elastic, electronic, bonding, thermo-mechanical and optical properties of predicted NbAlB MAB phase in comparison to MoAlB: DFT based ab-initio insights
High-Pressure DFT Study of BeX (X = S, Se, Te): Phonon Spectra, Optical Properties, and Thermodynamic Stability for Advanced Optoelectronic Applications
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
Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): a comprehensive study via DFT approach
Ab-initio insights into the structural, elastic, bonding, and thermophysical properties of UHx (x = 1, 2, 3, 5, 6, 7, 8) under pressure: possible relevance to high-Tc superconductivity
