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Electronic structure and dynamic properties of two-dimensional W x Mo 1? : x S 2 ternary alloys from first -principles calculations
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- Meng, Dongxue (författare)
- Hubei Univ, Hubei Key Lab Ferro & Piezoelect Mat & Devices, Key Lab Green Preparat & Applicat Funct Mat,Minis, Hubei Key Lab Polymer Mat,Sch Mat Sci & Engn, Wuhan 430062, Peoples R China.
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- Li, Mingkai (författare)
- Hubei Univ, Hubei Key Lab Ferro & Piezoelect Mat & Devices, Key Lab Green Preparat & Applicat Funct Mat,Minis, Hubei Key Lab Polymer Mat,Sch Mat Sci & Engn, Wuhan 430062, Peoples R China.
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- Long, Debing (författare)
- Hubei Univ, Hubei Key Lab Ferro & Piezoelect Mat & Devices, Key Lab Green Preparat & Applicat Funct Mat,Minis, Hubei Key Lab Polymer Mat,Sch Mat Sci & Engn, Wuhan 430062, Peoples R China.
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- Hubei Univ, Hubei Key Lab Ferro & Piezoelect Mat & Devices, Key Lab Green Preparat & Applicat Funct Mat,Minis, Hubei Key Lab Polymer Mat,Sch Mat Sci & Engn, Wuhan 430062, Peoples R China Materialteori (creator_code:org_t)
- Elsevier BV, 2020
- 2020
- Engelska.
- Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 182
- Tidskriftsartikel (refereegranskat)
Abstract
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- Two-dimensional transition metal dichalcogenide materials are of great interest for the development of semiconductor devices because of their diverse properties. In this paper, we discovered the ground states of WxMo1−xS2 alloys and discussed their electronic structures and phonon properties in detail by the cluster expansion method and the first principle calculation. Three ground-state structures of WxMo1−xS2 alloys, W1/3Mo2/3S2, W1/2Mo1/2S2, and W2/3Mo1/3S2, have low order–disorder phase transition temperatures, T1/3 = 102.3 K, T1/2 = 87.8 K, and T2/3 = 102.2 K, estimated by mean field theory. Their bandgaps exhibit a nonlinear increase with increasing W content. All ground structures are dynamically stable without imagine frequency in phonon dispersion. W doping into single layer MoS2 leads low frequency optical modes hybriding with acoustic modes and lowering down the low frequency band due to larger mass of W atoms. All these may improve the developments of WxMo1−xS2 alloys devices.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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- Meng, Dongxue
- Li, Mingkai
- Long, Debing
- Cheng, Yang
- Ye, Pan
- Fu, Wang
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- E, Wentao
- Luo, Wei
- He, Yunbin
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