First-principles calculations were performed to investigate the phase stability and transition within four monolayer transition-metal dichalcogenide (TMD) systems, i.e., MX2 (M = Mo or W and X = S or Se) under coupled electron doping and lattice deformation. With the lattice distortion and electron doping density treated as state variables, the energy surfaces of different phases were computed, and the diagrams of energetically preferred phases were constructed. These diagrams assess the competition between different phases and predict conditions of phase transitions for the TMDs considered. The interplay between lattice deformation and electron doping was identified as originating from the deformation induced band shifting and band bending. Based on our findings, a potential design strategy combining an efficient electrolytic gating and a lattice straining to achieve controllable phase engineering in TMD monolayers was demonstrated. (C) 2015 AIP Publishing LLC.
机构:
Beijing Inst Technol, Sch Phys, Beijing 100081, Peoples R China
Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China
Univ Hong Kong, Ctr Theoret & Computat Phys, Hong Kong, Hong Kong, Peoples R ChinaUniv Texas Dallas, Dept Phys, Richardson, TX 75080 USA
Liu, Gui-Bin
Yao, Wang
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h-index: 0
机构:
Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China
Univ Hong Kong, Ctr Theoret & Computat Phys, Hong Kong, Hong Kong, Peoples R ChinaUniv Texas Dallas, Dept Phys, Richardson, TX 75080 USA
Yao, Wang
Xu, Xiaodong
论文数: 0引用数: 0
h-index: 0
机构:
Univ Washington, Dept Phys, Seattle, WA 98195 USA
Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USAUniv Texas Dallas, Dept Phys, Richardson, TX 75080 USA
Xu, Xiaodong
Xiao, Di
论文数: 0引用数: 0
h-index: 0
机构:
Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USAUniv Texas Dallas, Dept Phys, Richardson, TX 75080 USA
机构:
Hunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Hunan Normal Univ, Minist Educ, Key Lab Low Dimens Quantum Struct & Quantum Contr, Changsha 410081, Hunan, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Zeng, Songjun
Yi, Zhigao
论文数: 0引用数: 0
h-index: 0
机构:
Xiangtan Univ, Fac Mat Optoelect & Phys, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Xiangtan 411105, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Yi, Zhigao
Lu, Wei
论文数: 0引用数: 0
h-index: 0
机构:
Hong Kong Polytech Univ, Dept Appl Phys, Hong Kong, Hong Kong, Peoples R China
Hong Kong Polytech Univ, Mat Res Ctr, Hong Kong, Hong Kong, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Lu, Wei
Qian, Chao
论文数: 0引用数: 0
h-index: 0
机构:
Hunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Hunan Normal Univ, Minist Educ, Key Lab Low Dimens Quantum Struct & Quantum Contr, Changsha 410081, Hunan, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Qian, Chao
Wang, Haibo
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h-index: 0
机构:
Xiangtan Univ, Fac Mat Optoelect & Phys, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Xiangtan 411105, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Wang, Haibo
Rao, Ling
论文数: 0引用数: 0
h-index: 0
机构:
Xiangtan Univ, Fac Mat Optoelect & Phys, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Xiangtan 411105, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Rao, Ling
Zeng, Tianmei
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Hunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Hunan Normal Univ, Minist Educ, Key Lab Low Dimens Quantum Struct & Quantum Contr, Changsha 410081, Hunan, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Zeng, Tianmei
Liu, Hongrong
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h-index: 0
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Hunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Hunan Normal Univ, Minist Educ, Key Lab Low Dimens Quantum Struct & Quantum Contr, Changsha 410081, Hunan, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Liu, Hongrong
Liu, Huijing
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, CII, CAS Key Lab Brain Funct & Dis, Hefei 230027, Peoples R China
Univ Sci & Technol China, Sch Life Sci, Dept Neurobiol & Biophys, Hefei 230027, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Liu, Huijing
Fei, Bin
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h-index: 0
机构:
Hong Kong Polytech Univ, Inst Text & Clothing, Hong Kong, Hong Kong, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Fei, Bin
Hao, Jianhua
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h-index: 0
机构:
Hong Kong Polytech Univ, Dept Appl Phys, Hong Kong, Hong Kong, Peoples R China
Hong Kong Polytech Univ, Mat Res Ctr, Hong Kong, Hong Kong, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
机构:
Beijing Inst Technol, Sch Phys, Beijing 100081, Peoples R China
Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China
Univ Hong Kong, Ctr Theoret & Computat Phys, Hong Kong, Hong Kong, Peoples R ChinaUniv Texas Dallas, Dept Phys, Richardson, TX 75080 USA
Liu, Gui-Bin
Yao, Wang
论文数: 0引用数: 0
h-index: 0
机构:
Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China
Univ Hong Kong, Ctr Theoret & Computat Phys, Hong Kong, Hong Kong, Peoples R ChinaUniv Texas Dallas, Dept Phys, Richardson, TX 75080 USA
Yao, Wang
Xu, Xiaodong
论文数: 0引用数: 0
h-index: 0
机构:
Univ Washington, Dept Phys, Seattle, WA 98195 USA
Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USAUniv Texas Dallas, Dept Phys, Richardson, TX 75080 USA
Xu, Xiaodong
Xiao, Di
论文数: 0引用数: 0
h-index: 0
机构:
Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USAUniv Texas Dallas, Dept Phys, Richardson, TX 75080 USA
机构:
Hunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Hunan Normal Univ, Minist Educ, Key Lab Low Dimens Quantum Struct & Quantum Contr, Changsha 410081, Hunan, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Zeng, Songjun
Yi, Zhigao
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h-index: 0
机构:
Xiangtan Univ, Fac Mat Optoelect & Phys, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Xiangtan 411105, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Yi, Zhigao
Lu, Wei
论文数: 0引用数: 0
h-index: 0
机构:
Hong Kong Polytech Univ, Dept Appl Phys, Hong Kong, Hong Kong, Peoples R China
Hong Kong Polytech Univ, Mat Res Ctr, Hong Kong, Hong Kong, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Lu, Wei
Qian, Chao
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h-index: 0
机构:
Hunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Hunan Normal Univ, Minist Educ, Key Lab Low Dimens Quantum Struct & Quantum Contr, Changsha 410081, Hunan, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Qian, Chao
Wang, Haibo
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h-index: 0
机构:
Xiangtan Univ, Fac Mat Optoelect & Phys, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Xiangtan 411105, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Wang, Haibo
Rao, Ling
论文数: 0引用数: 0
h-index: 0
机构:
Xiangtan Univ, Fac Mat Optoelect & Phys, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Xiangtan 411105, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Rao, Ling
Zeng, Tianmei
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h-index: 0
机构:
Hunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Hunan Normal Univ, Minist Educ, Key Lab Low Dimens Quantum Struct & Quantum Contr, Changsha 410081, Hunan, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Zeng, Tianmei
Liu, Hongrong
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h-index: 0
机构:
Hunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Hunan Normal Univ, Minist Educ, Key Lab Low Dimens Quantum Struct & Quantum Contr, Changsha 410081, Hunan, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Liu, Hongrong
Liu, Huijing
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, CII, CAS Key Lab Brain Funct & Dis, Hefei 230027, Peoples R China
Univ Sci & Technol China, Sch Life Sci, Dept Neurobiol & Biophys, Hefei 230027, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Liu, Huijing
Fei, Bin
论文数: 0引用数: 0
h-index: 0
机构:
Hong Kong Polytech Univ, Inst Text & Clothing, Hong Kong, Hong Kong, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China
Fei, Bin
Hao, Jianhua
论文数: 0引用数: 0
h-index: 0
机构:
Hong Kong Polytech Univ, Dept Appl Phys, Hong Kong, Hong Kong, Peoples R China
Hong Kong Polytech Univ, Mat Res Ctr, Hong Kong, Hong Kong, Peoples R ChinaHunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China