Chemical bonding governs how atoms interact to form compounds, thereby determining their physicochemical properties. Despite being an elusive concept, chemical bonding has led to the development of models and tools to explain and predict the behavior of chemical species. This perspective addresses the adoption of chemical bonding analysis to the study of optoelectronic materials, emphasizing the im-portance of its predictive aspect. After reviewing the evolution of chemical bonding models from the first Lewis formulation to the present day, the perspective discusses material classes and chemical bonding phenomena most relevant for light harvesting and emission. We delve into metal halide perovskites and structurally related materials, given their central role in optoelectronic research. Various aspects of chemical bonding in these materials are surveyed, from the structure-property relationship to the rationalization of their electronic properties through molecular orbital diagrams. Two chemical bonding features are particularly important for optoelectronic materials: the ns2 lone pairs of the cations typically found in these materials (e.g. Pb, Sb, Bi) and the antibonding nature of valence and/or conduction bands. We discuss in depth the models to predict the implications of these two phenomena on optoelectronic properties. We also explore chalcohal-ides, a class of materials whose optoelectronic properties are recently emerging. From the chemical bonding perspective, these materials display intriguing phenomena due to the interplay of various types of chemical bonds. Finally, we discuss our vision on the role of chemical bonding analysis in the future of materials science, including synergies and antitheses with machine learning.
Structural, elastic, bonding, optoelectronic, and some thermo-physical properties of transition metal dichalcogenides ZrX2 (X = S, Se, Te): Insights from ab-initio calculations
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。
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
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）
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。
Long photoexcited carrier lifetime in a stable and earth-abundant zinc polyphosphide
Thayer School of Engineering, Dartmouth College（达特茅斯学院泰勒工程学院）；Department of Materials Science and NanoEngineering, Rice University（莱斯大学材料科学与纳米工程系）；Rice Advanced Materials Institute, Rice University（莱斯大学莱斯先进材料研究所）；Department of Chemistry, Iowa State University（爱荷华州立大学化学系）；National Laboratory of the Rockies, U.S. Department of Energy（美国能源部落基山国家实验室）；Department of Physics and Astronomy, Dartmouth College（达特茅斯学院物理与天文系）；Aiiso Yufeng Li Family Department of Chemical and Nano Engineering, University of California San Diego（加州大学圣地亚哥分校艾索余峰李家族化学与纳米工程系）；Ames National Laboratory, U.S. Department of Energy（美国能源部艾姆斯国家实验室）；Renewable and Sustainable Energy Institute, University of Colorado Boulder（科罗拉多大学博尔德分校可再生与可持续能源研究所）
Halogen in Materials Design: Revealing the Nature of Hydrogen Bonding and Other Non-Covalent Interactions in the Polymorphic Transformations of Methylammonium Lead Tribromide Perovskite
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…
Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): a comprehensive study via DFT approach
Crystallization and Vitrification Kinetics by Design: The Role of Chemical Bonding
控制材料在其结晶相和玻璃相之间的状态已经促进了许多现实世界的应用。然而，结晶和玻璃化动力学的设计规则仍然缺乏预测能力。在这里，我们确定这些过程中的相变材料的化学计量的趋势，即沿着GeTe-GeSe，GeTe-SnTe，和GeTe-Sb 2 Te 3伪二进制线采用泵浦-探测激光装置和量热法。我们发现了一个明确的化学计量的依赖结晶速度沿连接区域的两个基本的键合类型，金属和共价键合的线。增加共价使结晶减慢六个数量级，并促进玻璃化。化学计量依赖性与材料性质相关，例如结晶相的光学性质和键指示剂，相邻原子之间共享的电子数。量子化学图谱解释了这些趋势，并提供了设计结晶动力学的蓝图。
An ab initio approach to understand the structural, thermophysical, electronic, and optical properties of binary silicide SrSi2: A double Weyl semimetal
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
DFT based investigation of structural, elastic, optoelectronic, thermophysical and superconducting state properties of binary Mo3P at different pressures
Cation-size mismatch as a predictive descriptor for structural distortion, configurational disorder, and valence-band splitting in II-IV-N$_2$ semiconductors
