کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1811124 1025581 2011 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers
چکیده انگلیسی

Using first principles calculations, we investigate the structural, vibrational and electronic structures of the monolayer graphene-like transition-metal dichalcogenide (MX2) sheets. We find the lattice parameters and stabilities of the MX2 sheets are mainly determined by the chalcogen atoms, while the electronic properties depend on the metal atoms. The NbS2 and TaS2 sheets have comparable energetic stabilities to the synthesized MoS2 and WS2 ones. The molybdenum and tungsten dichalcogenide (MoX2 and WX2) sheets have similar lattice parameters, vibrational modes, and electronic structures. These analogies also exist between the niobium and tantalum dichalcogenide (NbX2 and TaX2) sheets. However, the NbX2 and TaX2 sheets are metals, while the MoX2 and WX2 ones are semiconductors with direct-band gaps. When the Nb and Ta atoms are doped into the MoS2 and WS2 sheets, a semiconductor-to-metal transition occurs. Comparing to the bulk compounds, these monolayer sheets have similar structural parameters and properties, but their vibrational and electronic properties are varied and have special characteristics. Our results suggest that the graphene-like MX2 sheets have potential applications in nano-electronics and nano-devices.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 406, Issue 11, 15 May 2011, Pages 2254–2260
نویسندگان
, , , , , ,