title: Exploring long-wave infrared transmitting materials with AxBy form: First-principles gene-like studies.
abstract: Long-wave infrared (8-12 μm) transmitting materials play critical roles in space science and electronic science. However, the paradox between their mechanical strength and infrared transmitting performance seriously prohibits their applications in harsh external environment. From the experimental view, searching a good window material compatible with both properties is a vast trail-and-error engineering project, which is not readily achieved efficiently. In this work, we propose a very simple and efficient method to explore potential infrared window materials with suitable mechanical property by first-principles gene-like searching. Two hundred and fifty-three potential materials are evaluated to find their bulk modulus (for mechanical performance) and phonon vibrational frequency (for optical performance). Seven new potential candidates are selected, namely TiSe, TiS, MgS, CdF2, HgF2, CdO, and SrO. Especially, the performances of TiS and CdF2 can be comparable to that of the most popular commercial ZnS at high temperature. Finally, we propose possible ranges of infrared transmission for halogen, chalcogen and nitrogen compounds respectively to guide further exploration. The present strategy to explore IR window materials can significantly speed up the new development progress. The same idea can be used for other material rapid searching towards special functions and applications.
authors.affiliation: State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012, China.
authors.forename: Jia-Ren
authors.initials: JR
authors.lastname: Du
authors.affiliation: State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012, China.
authors.forename: Nian-Ke
authors.initials: NK
authors.lastname: Chen
authors.affiliation: State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012, China.
authors.forename: Xian-Bin
authors.initials: XB
authors.lastname: Li
authors.affiliation: State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012, China.
authors.forename: Sheng-Yi
authors.initials: SY
authors.lastname: Xie
authors.affiliation: College of Chemistry and Chemical Engineering, Huxi Campus, Chongqing University, Chongqing 401331, China.
authors.forename: Wei Quan
authors.initials: WQ
authors.lastname: Tian
authors.affiliation: State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012, China.
authors.forename: Xian-Yin
authors.initials: XY
authors.lastname: Wang
authors.affiliation: General Research Institute for Nonferrous Metals, Beijing 100088, China.
authors.forename: Hai-Ling
authors.initials: HL
authors.lastname: Tu
authors.affiliation: State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012, China.
authors.forename: Hong-Bo
authors.initials: HB
authors.lastname: Sun
mesh_terms: D019187:Cadmium Compounds / Q000737:chemistry*; D004581:Electronics / Q000295:instrumentation; D005459:Fluorides / Q000737:chemistry*; D006358:Hot Temperature; D006801:Humans; D007259:Infrared Rays; D060739:Phonons; D013026:Space Flight / Q000295:instrumentation; D013440:Sulfides / Q000737:chemistry*; D014025:Titanium / Q000737:chemistry*; D014732:Vibration; D017967:Zinc Compounds / Q000737:chemistry*
chemical_list: D019187:Cadmium Compounds; D013440:Sulfides; D017967:Zinc Compounds; C061975:titanium sulfide; D014025:Titanium; C031238:zinc sulfide; C532475:cadmium fluoride; D005459:Fluorides