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Tunable electr.n and phonon pr.per.ies of folded single-layer.molybdenum disulfide

Nano r.sear.h 2018年第3期11卷 1541-1553页

作者： Jie Peng Peter.W. Chung Madan Dubey raju r. namburu Depar.ment of Mechanical Engineer.ng University of Maryland College Park MD 20742 USA Sensor. & Electr.n Devices Dir.ctor.te U.S. Army Research Laboratory Adelphi MD 20783 USA Computational & Infor.ation Sciences Dir.ctor.te U.S. Army Research Laboratory Aberdeen Proving Ground MD 21005 USA

A unique featur. of tr.nsition metal dichalcogenides is their.single-layer.for., which enables folding. Although folding has been found to significantly affect the photoluminescence spectr.m and some in-plane pr.per.ies, only limited insight has been gained on how to modulate those pr.per.ies. In this r.por., we examine the str.ctur. of folds of a single sheet of MoS2 and the dependence of the gr.und-s tate electr.nic and phonon tr.nspor. pr.per.ies on the wr.pping length. As the folded str.ctur. is effectively a bilayer.that ter.inates in a loop, the wr.pping length modulates the r.lative size of the bilayer.r.gion to the closed loop along the edge. A combination of computational methods, including appr.aches based on var.ational mechanics, classical potentials, and density functional theor., ar. employed. Highly accur.te calculations of the r.fer.nce folded str.ctur. ar. fir.t car.ied out to show that the folded str.ctur. is lar.ely insensitive to the wr.pping length. The folded str.ctur.s ar. subsequently used to estimate the electr.nic band gap, which is found to var. significantly as a function of the wr.pping length, and conver.es fr.m below to the limit value cor.esponding to an infinite bilayer. The gap values r.nge fr.m 0.43 to 1.09 eV, with a cr.ssover.to an indir.ct gap, which suggests that the tr.nsitions must be lattice-assisted, similar.to the tr.nsitions in the bilayer.and bulk for.s. However. the phonons, while affected by the for.ation of the folded str.ctur., ar. insensitive to the wr.pping length. In fact, the over.ll ther.al tr.nspor. behavior.along the folding axis is unchanged. The possibility of modulating the gap value while keeping the ther.al pr.per.ies unchanged opens up new exciting avenues for.fur.her.applications of this emer.ing mater.al.

关键词： molybdenum disulfide folded str.ctur. electr.nic band str.ctur. ther.al conductivity phonon

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