First-principles investigation of MoS2 monolayer adsorbed on SiO2 (0001) surface

被引：11

作者：

Su, Xiangying ^{[1
]}

Cui, Hongling ^{[1
]}

Ju, Weiwei ^{[1
]}

Yong, Yongliang ^{[1
]}

Li, Xiaohong ^{[1
]}

机构：

[1] Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471023, Peoples R China

来源：

MODERN PHYSICS LETTERS B | 2017年 / 31卷 / 25期

基金：

中国国家自然科学基金;

关键词：

MoS2/SiO2 hybrid system; interface interaction; structural properties; electronic properties; TOTAL-ENERGY CALCULATIONS; ELECTRONIC-PROPERTIES; 1ST PRINCIPLES; STRAIN;

D O I：

10.1142/S0217984917502293

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

In this paper, the geometric and electronic structure of MoS2 monolayer (ML) adsorbed on SiO2 (0001) surface were studied by using density functional theory calculations. The calculated interfacial binding energy shows that the MoS2/SiO2 hybrid system is stable. MoS2 ML is bound to the SiO2 surface with a big interlayer spacing and no covalent bonds form at the interface. The study of the density of states and the charge transfer indicates that the interaction between MoS2 ML and the SiO2 substrate is very weak. As a result, the electronic properties of MoS2 ML are almost not affected by the SiO2 substrate. This work will be beneficial to the design of MoS2 ML-based devices where a substrate is needed.

引用

页数：9

共 33 条

[11] Photoluminescence from Chemically Exfoliated MoS2 [J].

Eda, Goki ;

Yamaguchi, Hisato ;

Voiry, Damien ;

Fujita, Takeshi ;

Chen, Mingwei ;

Chhowalla, Manish .

NANO LETTERS, 2011, 11 (12) :5111-5116

[12] Effect of substrate-induced strain on the structural, electrical, and optical properties of polycrystalline ZnO thin films [J].

Ghosh, R ;

Basak, D ;

Fujihara, S .

JOURNAL OF APPLIED PHYSICS, 2004, 96 (05) :2689-2692

[13] Semiempirical GGA-type density functional constructed with a long-range dispersion correction [J].

Grimme, Stefan .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) :1787-1799

[14] Band-gap transition induced by interlayer van der Waals interaction in MoS2 [J].

Han, S. W. ;

Kwon, Hyuksang ;

Kim, Seong Keun ;

Ryu, Sunmin ;

Yun, Won Seok ;

Kim, D. H. ;

Hwang, J. H. ;

Kang, J. -S. ;

Baik, J. ;

Shin, H. J. ;

Hong, S. C. .

PHYSICAL REVIEW B, 2011, 84 (04)

[15] Strain-induced band gap shrinkage in Ge grown on Si substrate [J].

Ishikawa, Y ;

Wada, K ;

Cannon, DD ;

Liu, JF ;

Luan, HC ;

Kimerling, LC .

APPLIED PHYSICS LETTERS, 2003, 82 (13) :2044-2046

[16] Tuning the Electronic Properties of Semiconducting Transition Metal Dichalcogenides by Applying Mechanical Strains [J].

Johari, Priya ;

Shenoy, Vivek B. .

ACS NANO, 2012, 6 (06) :5449-5456

[17] Phonon-limited mobility in n-type single-layer MoS2 from first principles [J].

Kaasbjerg, Kristen ;

Thygesen, Kristian S. ;

Jacobsen, Karsten W. .

PHYSICAL REVIEW B, 2012, 85 (11)

[18] Energetics and electronic structure of graphene adsorbed on HfO2(111): Density functional theory calculations [J].

Kamiya, Katsumasa ;

Umezawa, Naoto ;

Okada, Susumu .

PHYSICAL REVIEW B, 2011, 83 (15)

[19] Nanoscale Multilayer Transition-Metal Dichalcogenide Heterostructures: Band Gap Modulation by Interfacial Strain and Spontaneous Polarization [J].

Kou, Liangzhi ;

Frauenheim, Thomas ;

Chen, Changfeng .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2013, 4 (10) :1730-1736

[20] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

← 1 2 3 4 →