B2N2O2: a wide-bandgap two-dimensional semiconductor featuring a zigzag nitrogen array of bonds
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Universidade Federal de Minas Gerais
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Artigo de periódico
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In this work, we apply a combination of theoretical techniques to characterize a two-dimensional material with formula B2N 2O2, featuring a zigzag array of nitrogen atoms. We predict its energetic, thermal, and dynamic stability and determine its electronic properties, including band structure and mobility evaluation for a phonon-mediated mechanism. We show that the compound is a wideband gap semiconductor, with parabolic band edges and with large electron and hole mobilities within the deformation potential approach. We ascribe this result to the existence of electronic channels defined by the zigzag array of nitrogen bonds, which define the edges of both conduction and valence bands. We also propose a mechanism to synthesize the compound based on oxygen functionalization and application of pressure. Finally, we show that the results can be generalized to represent a family of 2D compounds.
Abstract
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Teoria do Funcional da Densidade, Semicondutores, Nanomateriais
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Density functional theory, Ab initio electronic structure calculations, Semiconductors, 2D materials
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https://pubs.aip.org/aip/apl/article/123/9/093103/2908277/B2N2O2-A-wide-bandgap-two-dimensional