Ultrahigh Carrier Mobility in the Two-Dimensional Semiconductors B₈Si₄, B₈Ge₄, and B₈Sn₄

Abstract

Based on evolutionary search and first-principles calculations, we predict for B 8 Si 4 structural stability in terms of cohesive energy, phonon spectrum, and melting point. The size of the indirect band gap is similar to that of bulk Si, and the electronic transport turns out to be highly anisotropic for both holes and electrons. The predicted structure prototype is shared by B 8 Ge 4 , B 8 Sn 4 , and B 8 Pb 4 . B 8 Ge 4 is an indirect band gap semiconductor, with the hole mobility similar to that of B 8 Si 4 . B 8 Sn 4 is an indirect band gap semiconductor with the gap size similar to that of bulk Ge. The hole mobility of B 8 Sn 4 turns out to be as high as ∼10 6 cm 2 V −1 s −1 and the electron mobility as high as ∼10 5 cm 2 V −1 s −1 , exceeding the performance of graphene (2 × 10 5 cm 2 V −1 s −1 ). B 8 Pb 4 is found to be metallic.

Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

“…When the semiconductor acts as photocatalyst, the hydrogen evolution reaction (HER) can be induced by the higher potential of conduction band minimum (CBM) than −4.44 eV, while the lower potential of valence band maximum (VBM) than −5.67 eV can develop the oxygen evolution reaction (OER) ( Wang et al, 2018a ). Recently, two-dimensional (2D) materials have attracted abundant focus because of the discovery of fantastic physical and chemical performances ( Geim and Novoselov, 2007 ; Sun et al, 2019 , 2021 ; Ren et al, 2021a ; Sun and Schwingenschlögl, 2021 ), which suggests advanced applications, such as photovoltaic ( Long et al, 2016 ) and photocatalytic ( Peng et al, 2018 ) devices, transistors ( Tan et al, 2016 ), solar cells ( Tsai et al, 2014 ), batteries ( Sun and Schwingenschlögl, 2020 ) and thermoelectrics ( Ren et al, 2020a ), etc. Using 2D photocatalyst for water splitting is advantageous by the large specific surface area for the catalytic active site ( Stoller et al, 2008 ).…”

Electronic, Magnetic, and Optical Performances of Non-Metals Doped Silicon Carbide

“…The last few decades, 2D materials ( Li and Kaner, 2008 ; Liu et al, 2014 ; Zhong et al, 2019 ; Luo et al, 2021 ) have been extensively used in optoelectronics ( Stankovich et al, 2006 ; Bratschitsch, 2014 ; Cui et al, 2021a ; Sun et al, 2021 ), catalysis ( Ziletti et al, 2015 ; Wang et al, 2018 ), spintronic devices ( Komsa et al, 2012 ; Sun et al, 2017a ; Li et al, 2021 ), energy conversion ( Pospischil et al, 2014 ; Cui et al, 2020a ; Sun et al, 2019 ; Sun and Schwingenschlögl, 2020 ), and gas sensing ( Kooti et al, 2019 ; Cui et al, 2020b ) for their unique structural, optical, electronic and magnetic properties ( Eddy and Gaskill, 2009 ; Castelletto et al, 2014 ; Yuan et al, 2018 ; Sun and Schwingenschlögl, 2021 ). Considering the high thermal capability and carrier mobility of bulk SiC ( Mélinon et al, 2007 ; Susi et al, 2017 ; Ferdous et al, 2019 ), the theoretical and experimental research on 2D SiC has aroused significant attention ( Hsueh et al, 2011 ; Chowdhury et al, 2017 ; Chabi and Kadel, 2020 ).…”

First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency

“…Since graphene was first prepared in 2004 [1], two-dimensional (2D) materials have attracted much attention due to their excellent electronic, optical, thermal and catalytic properties [2][3][4][5][6]. There are many kinds of elements in two-dimensional (2D) materials, including almost all of the elements [7].…”