title: Two-Dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction.
abstract: Two-dimensional (2D) semiconductors can be very useful for novel electronic and optoelectronic applications because of their good material properties. However, all current 2D materials have shortcomings that limit their performance. As a result, new 2D materials are highly desirable. Using atomic transmutation and differential evolution global optimization methods, we identified two group IV-VI 2D materials, Pma2-SiS and silicene sulfide. Pma2-SiS is found to be both chemically, energetically, and thermally stable. Most importantly, Pma2-SiS has shown good electronic and optoelectronic properties, including direct bandgaps suitable for solar cells, good mobility for nanoelectronics, good flexibility of property tuning by layer control and applied strain, and good air stability as well. Therefore, Pma2-SiS is expected to be a promising 2D material in the field of 2D electronics and optoelectronics. The designing principles demonstrated in identifying these two tantalizing examples have great potential to accelerate the finding of new functional 2D materials.
authors.affiliation: National Renewable Energy Laboratory , Golden, Colorado 80401, United States.|Department of Materials Science and NanoEngineering, Rice University , Houston, Texas 77005, United States.
authors.forename: Ji-Hui
authors.initials: JH
authors.lastname: Yang
authors.affiliation: Key Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, Department of Physics, Fudan University , Shanghai 200433, China.|Collaborative Innovation Center of Advanced Microstructures , Nanjing 210093, China.
authors.forename: Yueyu
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: National Renewable Energy Laboratory , Golden, Colorado 80401, United States.
authors.forename: Wan-Jian
authors.initials: WJ
authors.lastname: Yin
authors.affiliation: Key Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, Department of Physics, Fudan University , Shanghai 200433, China.|Collaborative Innovation Center of Advanced Microstructures , Nanjing 210093, China.
authors.forename: X G
authors.initials: XG
authors.lastname: Gong
authors.affiliation: Department of Materials Science and NanoEngineering, Rice University , Houston, Texas 77005, United States.
authors.forename: Boris I
authors.initials: BI
authors.lastname: Yakobson
authors.affiliation: Beijing Computational Science Research Center , Beijing 100094, China.
authors.forename: Su-Huai
authors.initials: SH
authors.lastname: Wei
keywords: SiS; differential evolution; direct bandgap; global structure search; high mobility; stability