Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe

Journal Article · · Physical Review B
 [1];  [2];  [3];  [1];  [1];  [1];  [1];  [1];  [4];  [1];  [5]
  1. Fudan Univ., Shanghai (China)
  2. Fudan Univ., Shanghai (China); Nanjing Univ., Nanjing (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. Chinese Academy of Sciences, Ningbo (China)
  4. Nanjing Univ., Nanjing (China)
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States); Institute of Electronic Structure and Laser, Crete (Greece)
+ Show Author Affiliations
The extraordinary properties and the novel applications of black phosphorene induce the research interest in the monolayer group-IV monochalcogenides. Here using first-principles calculations, we systematically investigate the electronic, transport, and optical properties of monolayer α- and β-GeSe, revealing a direct band gap of 1.61 eV for monolayer α-GeSe and an indirect band gap of 2.47 eV for monolayer β-GeSe. For monolayer β-GeSe, the electronic/hole transport is anisotropic, with an extremely high electron mobility of 2.93×104cm2/Vs along the armchair direction, comparable to that of black phosphorene. However, for β-GeSe, robust band gaps nearly independent of the applied tensile strain along the armchair direction are observed. Both monolayer α- and β-GeSe exhibit anisotropic optical absorption in the visible spectrum.
Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1434322
Alternate ID(s):
OSTI ID: 1414620
Report Number(s):
IS-J--9546
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 24 Vol. 96; ISSN 2469-9950; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (57)

Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings journal October 2017
First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes: First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes journal January 2017
Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-Gap Semiconductor with High and Anisotropic Carrier Mobility journal May 2015
Electron Localization in Solid-State Structures of the Elements: the Diamond Structure journal February 1992
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Elemental Analogues of Graphene: Silicene, Germanene, Stanene, and Phosphorene journal November 2014
Black Phosphorus Nanosheets: Synthesis, Characterization and Applications journal May 2016
Strain Effect in Semiconductors book November 2009
Two-Dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction journal January 2016
Intrinsic Ferroelasticity and/or Multiferroicity in Two-Dimensional Phosphorene and Phosphorene Analogues journal April 2016
Polarity-Reversed Robust Carrier Mobility in Monolayer MoS 2 Nanoribbons journal April 2014
High-Pressure Synthesis and Characterization of β-GeSe—A Six-Membered-Ring Semiconductor in an Uncommon Boat Conformation journal February 2017
Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction journal April 2013
Superior Thermal Conductivity of Single-Layer Graphene journal March 2008
Bandgap Engineering of Strained Monolayer and Bilayer MoS2 journal July 2013
Strain-Engineering the Anisotropic Electrical Conductance of Few-Layer Black Phosphorus journal April 2014
Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions journal March 2011
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility journal March 2014
Two-dimensional gas of massless Dirac fermions in graphene journal November 2005
Experimental observation of the quantum Hall effect and Berry's phase in graphene journal November 2005
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals journal April 2014
High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus journal July 2014
Detection of individual gas molecules adsorbed on graphene journal July 2007
Thermal properties of graphene and nanostructured carbon materials journal August 2011
Epitaxial growth of two-dimensional stanene journal August 2015
Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds journal March 2017
Polarized photocurrent response in black phosphorus field-effect transistors journal January 2014
Strain engineering of graphene: a review journal January 2016
Electronic structure, optical and dielectric properties of BaTiO 3 /CaTiO 3 /SrTiO 3 ferroelectric superlattices from first-principles calculations journal January 2015
MX (M = Ge, Sn; X = S, Se) sheets: theoretical prediction of new promising electrode materials for Li ion batteries journal January 2016
Germanium monosulfide monolayer: a novel two-dimensional semiconductor with a high carrier mobility journal January 2016
Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC 2 by strain-engineering: electronic structure and chemical bonding analysis journal January 2017
First-principles prediction of charge mobility in carbon and organic nanomaterials journal January 2012
Hybrid functionals based on a screened Coulomb potential journal May 2003
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal June 2006
A simple measure of electron localization in atomic and molecular systems journal May 1990
First-principles calculations of mechanical and electronic properties of silicene under strain journal June 2012
Computational prediction of two-dimensional group-IV mono-chalcogenides journal July 2014
Measurement of the anisotropic thermal conductivity of molybdenum disulfide by the time-resolved magneto-optic Kerr effect journal December 2014
GeSe monolayer semiconductor with tunable direct band gap and small carrier effective mass journal September 2015
Giant piezoelectricity of monolayer group IV monochalcogenides: SnSe, SnS, GeSe, and GeS journal October 2015
Penta-graphene: A new carbon allotrope journal February 2015
Two-dimensional multiferroics in monolayer group IV monochalcogenides journal January 2017
Deformation Potentials and Mobilities in Non-Polar Crystals journal October 1950
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO 3 journal October 2000
Linear optical properties in the projector-augmented wave methodology journal January 2006
Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H- M X 2 semiconductors ( M = Mo, W; X = S, Se, Te) journal January 2012
Phonon-limited mobility in n -type single-layer MoS 2 from first principles journal March 2012
Phosphorene analogues: Isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure journal August 2015
Generalized Gradient Approximation Made Simple journal October 1996
Electric Field Effect in Atomically Thin Carbon Films journal October 2004
Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors journal June 2012
Electronic Structure and Carrier Mobilities of Arsenene and Antimonene Nanoribbons: A First-Principle Study journal June 2015
Refinement of the structures of GeS, GeSe, SnS and SnSe journal January 1978
Chemical bonding in crystals: new directions journal January 2005
Bonding Characteristics of TiC and TiN journal January 2013

Cited By (13)

Saddle-Point Excitons and Their Extraordinary Light Absorption in 2D β-Phase Group-IV Monochalcogenides journal October 2018
Highly Anisotropic GeSe Nanosheets for Phototransistors with Ultrahigh Photoresponsivity journal June 2018
A quantum kinetic approach for calculating low-field mobility in black phosphorus crystals and multilayer phosphorene journal October 2018
The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures journal January 2018
Design and characterization of novel polymorphs of single-layered tin-sulfide for direction-dependent thermoelectric applications using first-principles approaches journal January 2019
Novel two-dimensional semiconductor SnP 3 : high stability, tunable bandgaps and high carrier mobility explored using first-principles calculations journal January 2018
Electronic structures and transport properties of SnS–SnSe nanoribbon lateral heterostructures journal January 2019
Strain-engineering the in-plane electrical anisotropy of GeSe monolayers journal January 2020
A two-dimensional GeSe/SnSe heterostructure for high performance thin-film solar cells journal January 2019
Emerging black phosphorus analogue nanomaterials for high-performance device applications journal January 2020
Two-dimensional n -InSe/ p -GeSe(SnS) van der Waals heterojunctions: High carrier mobility and broadband performance journal March 2018
Tunable ferroelectricity and anisotropic electric transport in monolayer β -GeSe journal April 2018
First-Principles Calculations of Angular and Strain Dependence on Effective Masses of Two-Dimensional Phosphorene Analogues (Monolayer α-Phase Group-IV Monochalcogenides MX) journal February 2019

Figures / Tables (10)

FIG. 1(p. 3)figure FIG. 1
TABLE I(p. 3)table TABLE I
FIG. 2(p. 4)figure FIG. 2
FIG. 3(p. 5)figure FIG. 3
FIG. 4(p. 6)figure FIG. 4
FIG. 5(p. 7)figure FIG. 5
FIG. 6(p. 7)figure FIG. 6
FIG. 7(p. 8)figure FIG. 7
FIG. 8(p. 9)figure FIG. 8
TABLE II(p. 9)table TABLE II

Similar Records

Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods
Journal Article · Tue Feb 09 19:00:00 EST 2021 · Physical Review Materials · OSTI ID:1777173
Strain-induced gap transition and anisotropic Dirac-like cones in monolayer and bilayer phosphorene
Journal Article · Sat Mar 28 00:00:00 EDT 2015 · Journal of Applied Physics · OSTI ID:22399345

Related Subjects

36 MATERIALS SCIENCE