A Unified Understanding of the Thickness-Dependent Bandgap Transition in Hexagonal Two-Dimensional Semiconductors

The Journal of Physical Chemistry Letters
Joongoo KangSu-Huai Wei

Abstract

Many important layered semiconductors, such as hexagonal boron nitride (hBN) and transition-metal dichalcogenides (TMDs), are derived from a hexagonal lattice. A single layer of such hexagonal semiconductors generally has a direct bandgap at the high-symmetry point K, whereas it becomes an indirect, optically inactive semiconductor as the number of layers increases to two or more. Here, taking hBN and MoS2 as examples, we reveal the microscopic origin of the direct-to-indirect bandgap transition of hexagonal layered materials. Our symmetry analysis and first-principles calculations show that the bandgap transition arises from the lack of the interlayer orbital couplings for the band-edge states at K, which are inherently weak because of the crystal symmetries of hexagonal layered materials. Therefore, it is necessary to judiciously break the underlying crystal symmetries to design more optically active, multilayered semiconductors from hBN or TMDs.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 20, 2005·Proceedings of the National Academy of Sciences of the United States of America·K S NovoselovA K Geim
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Mar 17, 2010·Nano Letters·Andrea SplendianiFeng Wang
Jan 15, 2011·Physical Review Letters·Kin Fai MakTony F Heinz
Feb 1, 2011·Nature Nanotechnology·B RadisavljevicA Kis
Nov 8, 2012·Nature Nanotechnology·Qing Hua WangMichael S Strano
Jul 28, 2013·Nature·A K Geim, I V Grigorieva
Dec 10, 2013·Physical Review Letters·Diana Y QiuSteven G Louie
Jul 30, 2014·Nature Nanotechnology·R SuzukiY Iwasa
Jul 30, 2014·Nature Communications·M M FoglerK S Novoselov
Dec 23, 2014·Nature Nanotechnology·Hanyu ZhuXiang Zhang
Aug 13, 2015·The Journal of Physical Chemistry Letters·Le HuangShu-Shen Li

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Citations

Jun 25, 2016·The Journal of Physical Chemistry Letters·Cunzhi Zhang, Qiang Sun
Apr 4, 2018·Nanoscale·Yuanhui SunLijun Zhang
Feb 9, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Chao LiuWei Ren
Jan 8, 2020·Physical Chemistry Chemical Physics : PCCP·Yawen LiLijun Zhang
Jan 18, 2020·Physical Chemistry Chemical Physics : PCCP·Himanshu SainiRanjit Thapa
Jul 25, 2019·Nanomaterials·Marie KrečmarováJuan F Sánchez-Royo
Aug 11, 2020·Advanced Functional Materials·Yuanhui SunLijun Zhang
Jun 12, 2021·Scientific Reports·Akbar Basha Dhu-Al-Jalali-Wal-Ikram Shaik, Penchalaiah Palla
Aug 12, 2021·The Journal of Physical Chemistry Letters·Kaike YangHui-Xiong Deng
Jan 10, 2019·ACS Applied Materials & Interfaces·Md Samim HassanSameer Sapra
Jan 20, 2019·The Journal of Physical Chemistry Letters·Fengping LiTimo Jacob
Jan 7, 2020·The Journal of Physical Chemistry Letters·Ching-Hwa HoThalita Maysha Herninda

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