In the recent past, optoelectronic semiconductors have attracted significant research attention both experimentally and theoretically toward large‐scale applications in energy conversion, lighting, imaging, detection, and so on. With advancement in computing power and rapid development of computational algorithms, scientific community resorts to materials simulation to explore the hidden potential behind thousands of potentially unknown materials within short timeframes that the real experiments might take a long time. Within this context, the high‐throughput (HT) computational materials screening has emerged as a useful tool to accelerate materials discovery, especially in the field of optoelectronic semiconductors. One of the important consequences is the construction of a number of material databases containing wide range of functional materials with their diverse physical properties and applications. Herein, we reviewed the recent progress on HT computational screening of optoelectronic semiconductors, with focus on photovoltaic solar absorbers, photoelectrochemical cells, semiconductor light‐emitting diodes, and transparent conducting materials. We have also summarized the general workflow of HT computational screening, released workhorse models, and existing material databases. Finally, we offer perspectives for future research with a hope that this study could inspire new ideas for computational‐driven optoelectronic semiconductor discovery in the HT routine.

High‐throughput computational materials screening and discovery of optoelectronic semiconductors

Computational functionality-driven design of semiconductors for optoelectronic applications

Lead halide perovskites have emerged in the last decade as advantageous high-performance optoelectronic semiconductors, and have undergone rapid development for diverse applications such as solar cells, light-emitting diodes , and photodetectors. While material instability and lead toxicity are still major concerns hindering their commercialization, they offer promising prospects and design principles for developing promising optoelectronic materials. The distinguished optoelectronic properties of lead halide perovskites stem from the Pb2+ cation with a lone-pair 6s2 electronic configuration embedded in a mixed covalent-ionic bonding lattice. Herein, we summarize alternative Pb-free semiconductors containing lone-pair ns2 cations, intending to offer insights for developing potential optoelectronic materials other than lead halide perovskites. We start with the physical underpinning of how the ns2 cations within the material lattice allow for superior optoelectronic properties. We then review the emerging Pb-free semiconductors containing ns2 cations in terms of structural dimensionality, which is crucial for optoelectronic performance. For each category of materials, the research progresses on crystal structures, electronic/optical properties, device applications, and recent efforts for performance enhancements are overviewed. Finally, the issues hindering the further developments of studied materials are surveyed along with possible strategies to overcome them, which also provides an outlook on the future research in this field.

Alternative Lone-Pair ns 2 -Cation-Based Semiconductors beyond Lead Halide Perovskites for Optoelectronic Applications

The development of high-performance p-type oxides with good hole mobilities is critical for the application of metal–oxide semiconductors in back-end-of-line complementary metal–oxide semiconductor...

First Principles Design of High Hole Mobility p-Type Sn–O–X Ternary Oxides: Valence Orbital Engineering of Sn2+ in Sn2+–O–X by Selection of Appropriate Elements X

Elaboration of near‐valence band defect states leading deterioration of ambipolar operation in SnO thin‐film transistors

Tin(II) containing phosphates, ${\mathrm{Sn}}_{n}{\mathrm{P}}_{2}{\mathrm{O}}_{5+n}$ ($n$ is an integer), are promising candidates for $p$-type transparent conductors due to their good stability, suitable band gaps, and reasonable hole effective masses. Here we conduct first-principles calculations on ${\mathrm{Sn}}_{n}{\mathrm{P}}_{2}{\mathrm{O}}_{5+n}$ type compounds by exploring their defect properties along with the dopability to find better candidates for $p$-type transparent conducting oxides. We consider two compounds, ${\mathrm{Sn}}_{3}{\mathrm{P}}_{2}{\mathrm{O}}_{8}$ ($n=3$) and ${\mathrm{Sn}}_{5}{\mathrm{P}}_{2}{\mathrm{O}}_{10}$ ($n=5$), with their binary counterpart SnO for a thorough comparison. Various likely native defects, as well as possible hydrogen-related extrinsic impurities have been examined. In ${\mathrm{Sn}}_{n}{\mathrm{P}}_{2}{\mathrm{O}}_{5+n}$, Sn interstitial and Sn vacancy are the dominant donor and acceptor defects. In contrast to SnO, Sn vacancies have quite deep charge transition levels in ${\mathrm{Sn}}_{n}{\mathrm{P}}_{2}{\mathrm{O}}_{5+n}$. The results indicate that both the studied phosphates are not good $p$-type transparent conductors even at the optimal growth conditions. However, our findings suggest that ${\mathrm{Sn}}_{n}{\mathrm{P}}_{2}{\mathrm{O}}_{5+n}$ with a higher $n$ would allow for a relatively higher hole concentration and a shallow-level defect for Sn vacancy, thus calling future research in this direction.

Dopability of divalent tin containing phosphates for p-type transparent conductors

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Dopability of divalent tin containing phosphates for p-type transparent conductors