21:I[432972,["/_next/static/chunks/bb923814e1f4d2e9.js","/_next/static/chunks/dd3ee9f5b7716ca6.js","/_next/static/chunks/4204a0ae82542ca8.js","/_next/static/chunks/1270dead247da766.js","/_next/static/chunks/6e1aa89a642f40be.js","/_next/static/chunks/2d7aa753e81324a8.js","/_next/static/chunks/8ffd0b71567920d8.js","/_next/static/chunks/67ea6dfd21f16c5f.js","/_next/static/chunks/24eb4379f68013fd.js","/_next/static/chunks/b8cd775ffdf935bd.js","/_next/static/chunks/983103cd9eb7b428.js","/_next/static/chunks/263f2cdcb9aa2341.js","/_next/static/chunks/294b9525248c8e5f.js"],"default"] 22:T531,High-performance functional materials are the cornerstones of the continuous advance of modern science and technology, but the development of new materials is still challenging. Here, we propose a robust design strategy for novel crystalline solids based on group-theory classification and high-throughput computation, as demonstrated by the successful identification of new optoelectronic semiconductors. First, by means of theoretical group analysis and composition engineering, we obtained 78 prototypical crystal structures and built a computational materials database containing 21,060 ternary chalcogenide compounds. Our high-throughput screening of the coordination characteristics, phase stability, and electronic structures provided 97 candidate semiconductors, including 93 completely new compounds. Among them, 22 crystals with excellent dynamical and thermal stability are predicted to show high photovoltaic conversion efficiency (>30%), comparable to the currently most efficient single-junction GaAs solar cell, owing to their optimal electronic properties and outstanding optical absorption. This discovery of new chalcogenide crystals offers excellent candidates for optoelectronic applications and suggests that our design strategy is a promising way to search for unknown high-performance functional materials.23:T45c,Two-dimensional materials are considered to be promising for next-generation electronic and energy devices. However, the limited availability of 2D materials hinders their applications. Herein, we employed high-throughput computation to discover new 2D materials by cleaving the bulk and to investigate their electronic, thermoelectric, and optoelectronic properties. Using our database containing 810 structures of chalcogenides ABX₃ (A or B = Al, Ga, In, Si, Ge, Sn, P, As, Sb, and Bi; X = S, Se, and Te), we identified 204 new 2D compounds promising for experimental preparation according to the exfoliation energy. Notably, 96 of them are more easily exfoliated than graphene, 52 compounds show higher Seebeck coefficients than Bi₂Te₃ at 300 K, and 20 compounds have power factors beyond 2 × 10^-3 Wm^-1 K^-2 at 900 K. Also, 6 new compounds exhibit high theoretical photovoltaic efficiency exceeding 30%. Our findings expand the 2D materials family and provide new 2D compounds for sustainable thermoelectric and optoelectronic energy applications.

#	Concept	H-Index	Publications	Citations
1	Engineering	2	2	83
2	Chemistry	2	2	83
3	Materials Science	2	2	83
4	Applied Physics	1	1	51
5	Catalysis	1	1	32

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