Penta-P2X （X=C, Si） monolayers as wide-bandgap semiconductors： A first principles prediction  

作　　者：Mosayeb Naseri Shiru Lin Jaafar Jalilian Jinxing Gu Zhongfang Chen 

机构地区：[1]Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran [2]Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931, USA [3]Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran

出　　处：《Frontiers of physics》2018年第3期101-109,共9页物理学前沿（英文版）

摘　　要：By means of density functional theory computations, we predicted two novel two-dimensional （2D） nanolnaterials, namely P2X （X=C, Si） monolayers with pentagonal configurations. Their structures, stabilities, intrinsic electronic, and optical properties as well as the effect of external strain to the elec- tronic properties have been systematically examined. Our computations showed that these P2C and P2Si monolayers have rather high thermodynamic, kinetic, and thermal stabilities, and are indirect semiconductors with wide bandgaps （2.76 eV and 2.69 eV, respectively） which can be tuned by an external strain. These monolayers exhibit high absorptions in the UV region, but behave as almost transparent layers for visible light in the electromagnetic spectrum. Their high stabilities and excep- tional electronic and optical properties suggest them as promising candidates for future applications in UV-light shielding and antireflection layers in solar cells.By means of density functional theory computations, we predicted two novel two-dimensional （2D） nanolnaterials, namely P2X （X=C, Si） monolayers with pentagonal configurations. Their structures, stabilities, intrinsic electronic, and optical properties as well as the effect of external strain to the elec- tronic properties have been systematically examined. Our computations showed that these P2C and P2Si monolayers have rather high thermodynamic, kinetic, and thermal stabilities, and are indirect semiconductors with wide bandgaps （2.76 eV and 2.69 eV, respectively） which can be tuned by an external strain. These monolayers exhibit high absorptions in the UV region, but behave as almost transparent layers for visible light in the electromagnetic spectrum. Their high stabilities and excep- tional electronic and optical properties suggest them as promising candidates for future applications in UV-light shielding and antireflection layers in solar cells.

关 键 词：2D materials density functional calculations wide bandgap semiconductors 

分 类 号：O241.82[理学—计算数学] TN304.23[理学—数学]