An accurate and compact tight-binding model for GeS

被引：1

作者：

Paez, C. J. ^{[1
]}

Ospina, R. ^{[1
]}

Bahamon, D. A. ^{[2
]}

机构：

[1] Univ Ind Santander, Escuela Fis, Bucaramanga, Colombia

[2] Univ Prebiteriana Mackenzie, Graphene & Nanomat Res Ctr, Sao Paulo, Brazil

来源：

INTERNATIONAL SCIENCE WEEK: CHALLENGES OF SCIENCE IN THE 21ST CENTURY | 2019年 / 1159卷

关键词：

BLACK PHOSPHORUS; SNSE;

D O I：

10.1088/1742-6596/1159/1/012008

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

In this work we calculate the bands structure for the GeS monolayer from a multi-orbital tight-binding model, where the effect of s-p mixing are considered in slater-Koster equations. The model parameters are adjusting and optimising compared with the band structure obtained by density-functional theory calculation based on the hybrid HSE06 functional. It reproduces the conduction and valence bands as well as the orbital compositions. The anisotropic effective masses and Fermi velocities are identified directly from the anisotropy bands structure.

引用

页数：5

共 12 条

[1]

Han W, 2014, NAT NANOTECHNOL, V9, P794, DOI [10.1038/nnano.2014.214, 10.1038/NNANO.2014.214]

[2]

Li LK, 2014, NAT NANOTECHNOL, V9, P372, DOI [10.1038/NNANO.2014.35, 10.1038/nnano.2014.35]

[3] Tight binding parametrization of few-layer black phosphorus from first-principles calculations [J].

Menezes, Marcos G. ;

Capaz, Rodrigo B. .

COMPUTATIONAL MATERIALS SCIENCE, 2018, 143 :411-417

[4] Disorder effect on the anisotropic resistivity of phosphorene determined by a tight-binding model [J].

Paez, Carlos J. ;

DeLello, Kursti ;

Duy Le ;

Pereira, Ana L. C. ;

Mucciolo, Eduardo R. .

PHYSICAL REVIEW B, 2016, 94 (16)

[5] A tight-binding model for MoS2 monolayers [J].

Ridolfi, E. ;

Le, D. ;

Rahman, T. S. ;

Mucciolo, E. R. ;

Lewenkopf, C. H. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2015, 27 (36)

[6] Anisotropic Spin Transport and Strong Visible-Light Absorbance in Few-Layer SnSe and GeSe [J].

Shi, Guangsha ;

Kioupakis, Emmanouil .

NANO LETTERS, 2015, 15 (10) :6926-6931

[7] Computational prediction of two-dimensional group-IV mono-chalcogenides [J].

Singh, Arunima K. ;

Hennig, Richard G. .

APPLIED PHYSICS LETTERS, 2014, 105 (04)

[8] SIMPLIFIED LCAO METHOD FOR THE PERIODIC POTENTIAL PROBLEM [J].

SLATER, JC ;

KOSTER, GF .

PHYSICAL REVIEW, 1954, 94 (06) :1498-1524

[9] Electronic and optical properties of the monolayer group-IV monochalcogenides MX (M = Ge, Sn; X = S, Se, Te) [J].

Xu, Lei ;

Yang, Ming ;

Wang, Shi Jie ;

Feng, Yuan Ping .

PHYSICAL REVIEW B, 2017, 95 (23)

[10] Graphene-Like Two-Dimensional Materials [J].

Xu, Mingsheng ;

Liang, Tao ;

Shi, Minmin ;

Chen, Hongzheng .

CHEMICAL REVIEWS, 2013, 113 (05) :3766-3798

← 1 2 →