Stability, electronic and optical properties of buckled XO (X = Ge, Cu) graphenylene monolayers: A first-principles study

QR Code

Stability, electronic and optical properties of buckled XO (X = Ge, Cu) graphenylene monolayers: A first-principles study

The demand for sustainable semiconducting devices that can be used in various applications necessitates the development of revolutionary materials with multifunctional properties. Using van der Waals interactions corrected first-principles density functional theory (DFT) calculations, we propose por...

Full description

Bibliographic Details
Published in:	Solid State Communications
Main Author:	Abdullahi Y.Z.; Ahmad S.; Hui R.C.Y.
Format:	Article
Language:	English
Published:	Elsevier Ltd 2024
Online Access:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85186956910&doi=10.1016%2fj.ssc.2024.115483&partnerID=40&md5=52772ae7b70faff872e1981ceb737033

Similar Items

Ultraviolet enhanced inorganic graphenylene-like ZnMgX2 (X=O, S) for sensitive and reversible detection of toxic formaldehyde at room temperature: A first-principles study
by: Chang Y.H.R.; Abdullahi Y.Z.; Tuh M.H.; Lim T.L.
Published: (2024)

Ultraviolet enhanced inorganic graphenylene-like ZnMgX2 (X=O, S) for sensitive and reversible detection of toxic formaldehyde at room temperature: A first-principles study
by: Chang, et al.
Published: (2024)

The effect of vacancy defects on the electromechanical properties of monolayer NiTe2 from first principles calculations
by: Yeoh K.H.; Chew K.-H.; Chang Y.H.R.; Yoon T.L.; Ong D.S.
Published: (2022)

The synthesis of VACNTs grown on MgxZn1-xO (0< x <0.3) template
by: Muhamad S.; Abu Bakar S.; Ahmad R.; Ahmad A.; Siran Y.M.; Rejab S.A.M.; Jaril Asis A.; Tahirruddin S.; Abdullah S.; Rusop M.
Published: (2011)

First-principles calculation on electronic properties of zinc oxide by zinc–air system
by: Mohamad A.A.; Hassan M.S.; Yaakob M.K.; Taib M.F.M.; Badrudin F.W.; Hassan O.H.; Yahya M.Z.A.
Published: (2017)

Forecasting the unrevealed surface-controlled photocatalytic water splitting in two-dimensional Ag2Se with ultrafast carrier mobility: a first-principles study
by: Chang Y.H.R.; Yeoh K.H.; Jiang J.; Chai S.S.; Abdullahi Y.Z.; Khong H.Y.; Lim T.L.; Tuh M.H.
Published: (2023)

First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties for solar cell applications
by: Rehman Z.U.; Rehman M.A.; Khan M.R.; Rehman B.; Sikiru S.; Rizwan M.; Chafi M.; Usman M.
Published: (2024)

First-principles study on structural and electronic properties of Prussian blue cathode material for sodium-ion battery
by: Nasir N.A.M.; Badrudin F.W.; Idrus A.; Sazman F.N.; Taib M.F.M.; Yahya M.Z.A.
Published: (2019)

Structural and electronic properties of nickel doped cobalt oxide electrode for supercapacitors: A first principle study
by: Zaki N.H.M.; Ali A.M.M.; Yaakob M.K.; Taib M.F.M.; Hassan O.H.; Lepit A.; Yahya M.Z.A.
Published: (2021)

Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition
by: Chang Y.H.R.; Yeoh K.H.; Lim T.L.; Lim K.-G.; Tuh M.H.
Published: (2022)

Effect of Different Stoichiometry on the Electrochemical Behaviour of LiCoxNi1-xO2 Cathode Materials
by: Elong K.; Kamarulzaman N.; Rusdi R.
Published: (2018)

Aging and doping effects of nano-structured MgxZn1-xO thin films for CNT applications
by: Ahmad R.; Salina M.; Awang Teh A.; Kara M.; Rusop M.; Awang Z.
Published: (2010)

Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations
by: Idrus A.; Badrudin F.W.; Shaffee S.N.A.; Hassan O.H.; Sazman F.N.; Zaki N.H.M.; Zolkiffly M.Z.; Ali A.M.M.; Ahmad S.I.; Baharom R.; Taib M.F.M.; Zu Azhan Yahya M.
Published: (2024)

First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode
by: Samat M.H.; Hussin N.H.; Taib M.F.M.; Yaakob M.K.; Samsi N.S.; Aziz S.S.S.A.; Yahya M.Z.A.; Ali A.M.M.
Published: (2016)

Determination of electronic structure and band gap of Li 2MnP 2O 7 via first-principle study
by: Rasiman M.S.A.; Badrudin F.W.; Kudin T.I.T.; Yaakob M.K.; Taib M.F.M.; Yahya M.Z.A.; Hassan O.H.
Published: (2014)

Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculation
by: Alias F.I.H.; Ridzwan M.H.; Yaakob M.K.; Loy C.W.; Mohamed Z.
Published: (2022)

Structural and electronic properties of ag-doped in ba-site of yba2-xagxcu3oδ using density functional theory via first principle study
by: Siti Fatimah S.; Mohamad Syafie M.; Azhan H.; Nurbaisyatul Ermiza S.; Mohamad Fariz M.T.
Published: (2021)

Buckling behaviour of steel dome cap design under external pressure
by: Ismail M.S.; Muhammad al-Attas S.M.; Mahmud J.
Published: (2024)

Buckling behaviour of steel dome cap design under external pressure
by: Ismail, et al.
Published: (2024)

Integrated SnSSe bulk and monolayer as industrial waste heat thermoelectric materials
by: Robin Chang Y.H.; Yoon T.L.; Yeoh K.H.; Lim T.L.
Published: (2021)

Buckling and Postbuckling Analysis of Stiffened Cylindrical Shells Subjected to Axial Compression and External Pressure
by: Ismail M.S.; Mahmud J.
Published: (2024)

Effects of Vanadium Substitution in the Layered LiFeSO4OH: A First Principles Investigation
by: Badrudin F.W.; Taib M.F.M.; Mustapha R.I.P.R.; Hassan O.H.; Yahya M.Z.A.
Published: (2017)

Establishment of Ge-doped optical fibres as thermoluminescence dosimeters for brachytherapy
by: Issa F.; Abdul Rahman A.T.; Hugtenburg R.P.; Bradley D.A.; Nisbet A.
Published: (2012)

Mass optimization of four bar linkage using genetic algorithms with dual bending and buckling constraints
by: Hassan M.R.A.; Azid I.A.; Ramasamy M.; Kadesan J.; Seetharamu K.N.; Kwan A.S.K.; Arunasalam P.
Published: (2010)

First-principles study of structural, electronic and thermoelectric properties of Ni-Doped Bi2Se3; [Kajian prinsip pertama tentang sifat struktur, elektronik dan termoelektrik bagi Bi2Se3 Ni-Terdop]
by: Mohyedin M.Z.; Taib M.F.M.; Radzwan A.; Mustaffa M.; Shaari A.; Ul-Haq B.; Hassan O.H.; Yahya M.Z.A.
Published: (2020)

Ultraviolet radiation (UVR) dosimetry system and the use of Ge-doped silica optical fibres
by: Abdul Rahman A.T.; Abu Bakar N.K.; Chandra Paul M.; Bradley D.A.
Published: (2014)

A DFT study of the chemical and optical properties of 7-atom Ag-X [X = Li, Na] nanoalloys for potential applications in opto-electronics and catalysis
by: Debnath S.; Said S.M.; Rabilloud F.; Chatterjee A.; Roslan M.F.; Mainal A.; Mahmood M.S.
Published: (2015)

Computational Screening of a Single-Atom Catalyst Supported by Monolayer Nb2S2C for Oxygen Reduction Reaction
by: Yeoh K.H.; Chang Y.H.R.; Chew K.-H.; Jiang J.; Yoon T.L.; Ong D.S.; Goh B.T.
Published: (2023)

Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
by: Salleh, et al.
Published: (2024)

Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
by: Salleh N.A.; Mohammad A.H.; Zakaria Z.; Deghfel B.; Yaakob M.K.; Rahiman W.; Kheawhom S.; Mohamad A.A.
Published: (2024)

DFT+U calculation in determining structural and electronic properties of YBa2Cu3O7-d
by: Saipuddin S.F.; Hashim A.; Samat M.H.; Suhaimi N.E.; Taib M.F.M.
Published: (2021)

Metal-Doped perovskite oxide Ba(1-x)Sr(x)TiO3 as electron transport layer for enhanced photovoltaic performance: An FDTD study
by: Mahmood M.; Sobayel K.; Noor K.; Mohd Izhar Sapeli M.; Mofazzal Hossain M.; Nur-E Alam M.; Adib Ibrahim M.; Soliman M.S.; Tariqul Islam M.
Published: (2024)

Phase formation and critical temperature of (Tl0.5Pb0.5)Sr2Ca(Cu2-xCrx)O7-δ (x = 0 - 0.100) superconductor; [Pembentukan Fasa dan Suhu Genting Superkonduktor (Tl0.5Pb0.5)Sr2Ca(Cu2-xCrx)O7-δ (x = 0 - 0.100)]
by: YuSrianto E.; Jannah A.N.; Abd-Shukor R.
Published: (2021)

The study of the roles of Ge and ZnO embedded inside porous silicon as photodetector using conventional methods
by: Rahim A.F.A.; Hashim M.R.; Ali N.K.; Yusuf R.
Published: (2012)

An investigation of the thermoluminescence of Ge-doped SiO 2 optical fibres for application in interface radiation dosimetry
by: Abdul Rahman A.T.; Hugtenburg R.P.; Abdul Sani S.F.; Alalawi A.I.M.; Issa F.; Thomas R.; Barry M.A.; Nisbet A.; Bradley D.A.
Published: (2012)

Electronic behavior of Ag-doped YBa2Cu3O7-δ using Hubbard-U correction method
by: Saipuddin S.F.; Taib M.F.M.; Hashim A.; Suhaimi N.E.
Published: (2023)

Characterisation of sensitive Ge-doped silica flat fibre-based thermoluminescence detectors for high resolution radiotherapy dosimetry
by: Rahim A.R.A.; Zahaimi N.A.; Zin H.M.; Bradley D.A.; Mahdiraji G.A.; Rahman A.T.A.
Published: (2017)

First Principles Investigation of NASICON-Structured LiTi2(PO4)3 and Mg0.5Ti2(PO4)3 Solid Electrolytes
by: Fami A.M.A.; Wahab N.A.; Rani M.S.A.; Yaakob M.K.; Mustaffa N.A.
Published: (2022)

Ionic and polaronic conduction in mixed ionic-electronic 98[20Li2O-xBi2O3-(80 − x)TeO2]-2Ag glass system
by: Sutrisno M.S.; Hisam R.
Published: (2024)

Ionic and polaronic conduction in mixed ionic-electronic 98[20Li2O-xBi2O3-(80-x)TeO2]-2Ag glass system
by: Sutrisno, et al.
Published: (2024)