The temperature dependence of lattice constants is studied by using first-principles calculations to determine the effects of in-plane stiffness and charge transfer on the thermal expansions of monolayer semiconducting transition metal dichalcogenides.Unlike the corresponding bulk material,our simulations show that monolayer MX_2(M = Mo and W;X = S,Se,and Te) exhibits a negative thermal expansion at low temperatures,induced by the bending modes.The transition from contraction to expansion at higher temperat...
【英文摘要】
The temperature dependence of lattice constants is studied by using first-principles calculations to determine the effects of in-plane stiffness and charge transfer on the thermal expansions of monolayer semiconducting transition metal dichalcogenides.Unlike the corresponding bulk material,our simulations show that monolayer MX_2(M = Mo and W;X = S,Se,and Te) exhibits a negative thermal expansion at low temperatures,induced by the bending modes.The transition from contraction to expansion at higher temperat...
【基金】
supported by the National Natural Science Foundation of China(Grant Nos.11274280 and 11104254);
the National Basic Research Program of China(Grant No.2012CB921300)
【更新日期】
2015-04-08
【分类号】
O469
【正文快照】
1.Introduction ical example of STMD with a large intrinsic direct bandgapUnderstanding the thermal and structural properties of of~L8 eV’岡is a—desirable candidate for°Ptoelectwo-dimensional(2D)systems is one of the most impor- tronics and di§ital el
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