Ab initio studies of the gas adsorption on the surface CdSe1–xSx ultra-thin films

An W, Wu X, Zeng XC (2008) Adsorption of O2, H2, CO, NH3, and NO2 on ZnO nanotube: a density functional theory study. J Phys Chem C 112:5747–5755

Article  CAS  Google Scholar 

Bai H, Guo H, Tan Y, Wang J, Dong Y, Liu B, Xie Z, Guo F, Chen D, Zhang R, Zheng Y (2021) Facile synthesis of mesoporous CdS/PbS/SnO2 composites for high-selectivity H2 gas sensor. Sensors Actuators B Chem 340:129924. https://doi.org/10.1016/j.snb.2021.129924

Article  CAS  Google Scholar 

Bhandarkar V, Sen S, Muthe KP, Kaur M, Kumar MS, Deshpande SK, Gupta SK, Yakhmi JV, Sahni VC (2006) Effect of deposition conditions on the microstructure and gas-sensing characteristics of Te thin films. Mater Sci Eng B 131:156–161. https://doi.org/10.1016/j.mseb.2006.04.017

Article  CAS  Google Scholar 

Cheng Y, Chen M, Wang H, Huang J, Tan C, Zhu Y, Li Z, Yang J, Hu X, Zhu D, Xing X (2017) Visible light plasmonic-enhanced photocatalysis for highly efficient gas sensor. In: 2017 Asia Communications and Photonics Conference (ACP). IEEE: p. 1–3

Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MJ, Refson K, Payne MC (2005) First principles methods using CASTEP. Z Kristallogr 220:567–570. https://doi.org/10.1524/zkri.220.5.567.65075

Article  CAS  Google Scholar 

Crabtree GW, Dresselhaus MS, Buchanan MV (2004) The hydrogen economy. Phys Today 57:39–44. https://doi.org/10.1063/1.1878333

Article  CAS  Google Scholar 

de Santiago F, Santana JE, Miranda Á, Trejo A, Vázquez-Medina R, Pérez LA, Cruz-Irisson M (2019) Quasi-one-dimensional silicon nanostructures for gas molecule adsorption: a DFT investigation. Appl Surf Sci 475:278–284. https://doi.org/10.1016/j.apsusc.2018.12.258

Article  CAS  Google Scholar 

Gao Y-J, Li X-B, Hao-Lin Wu, Meng S-L, Fan X-B, Huang M-Y, Guo Q, Tung C-H, Li-Zhu Wu (2018) Exceptional catalytic nature of quantum dots for photocatalytic hydrogen evolution without external cocatalysts. Adv Func Mater 28:1801769. https://doi.org/10.1002/adfm.201801769

Article  CAS  Google Scholar 

Gui Y, Zhu S, Chen X (2021) Gas-sensing properties of Cu2S−MoSe2 nanosheets to NO2 and NH3 gases. ACS Omega 6:16517–16523. https://doi.org/10.1021/acsomega.1c01704

Article  CAS  Google Scholar 

Huang M-Y, Li X-B, Gao Y-J, Li J, Hao-Lin Wu, Zhang L-P, Tung C-H, Li-Zhu Wu (2018) Surface stoichiometry manipulation enhances solar hydrogen evolution of CdSe quantum dots. J Mater Chem A 6:6015. https://doi.org/10.1039/C8TA00385H

Article  CAS  Google Scholar 

Il’chuk GA, Petrus RY, Kashuba AI, Semkiv IV, Zmiiovs’ka EO (2020) Peculiarities of the Optical and energy properties of thin CdSe films. Opt Spectrosc 128:49. https://doi.org/10.1134/S0030400X20010105

Article  Google Scholar 

Jaiswal J, Sanger A, Tiwari P, Chandra R (2020) MoS2 hybrid heterostructure thin film decorated with CdTe quantum dots for room temperature NO2 gas sensor. Sensors Actuators B Chem 305:127437. https://doi.org/10.1016/j.snb.2019.127437

Article  CAS  Google Scholar 

Jiang M, Xu K, Liao N, Zhou H (2021) DFT investigation on highly selective NO2 sensing properties of MnPS3. Appl Surface Sci 543:148846. https://doi.org/10.1016/j.apsusc.2020.148846

Article  CAS  Google Scholar 

Karki P, Chettri B, Kunwar B, Sharma B (2022) A DFT study on sensing performance of H2S and NO2 gas molecules on 2D pentagonal PdSe2. 2022 IEEE VLSI Device Circuit and System (VLSI DCS). 310–313 https://doi.org/10.1109/VLSIDCS53788.2022.9811497

Kashuba AI, Andriyevsky B, Kushnir OS, Semkiv IV, Malyi TS, Petrus RYu (2022) Concentration dependences of electronic band structure of CdSe1–xSx thin films. Appl Nanosci. https://doi.org/10.1007/s13204-022-02613-4

Article  Google Scholar 

Kovalenko M, Bovgyra O, Dzikovskyi V, Bovhyra R (2020) A DFT study for adsorption of CO and H2 on Pt-doped ZnO nanocluster. SN Appl Sci 2:790. https://doi.org/10.1007/s42452-020-2591-9

Article  CAS  Google Scholar 

Li F, Asadi H (2020) DFT study of the effect of platinum on the H2 gas sensing performance of ZnO nanotube: Explaining the experimental observations. J Mol Liquids 309:113139. https://doi.org/10.1016/j.molliq.2020.113139

Article  CAS  Google Scholar 

Maly OI, Yeung MT, Poeppelmeier KR, Persson C, Zunger A (2019) Spontaneous non-stoichiometry and ordering in degenerate but gapped transparent conductors. Matter 1:280–294. https://doi.org/10.1016/j.matt.2019.05.014

Article  Google Scholar 

Marbán G, Valdés-Solís T (2007) Towards the hydrogen economy? Int J Hydrogen Energy 32:1625. https://doi.org/10.1016/j.ijhydene.2006.12.017

Article  CAS  Google Scholar 

Mead CA, Spitzer WG (1963) Fermi level position at semiconductor surfaces. Phys Rev Lett 10:471. https://doi.org/10.1103/PhysRevLett.10.471

Article  CAS  Google Scholar 

Miranda A, de Santiago F, P’erez LA, Cruz-Irisson M (2017) Silicon nanowires as potential gas sensors: A density functional study. Sensors Actuators b. 242:1246–1250. https://doi.org/10.1016/j.snb.2016.09.085

Article  CAS  Google Scholar 

Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188. https://doi.org/10.1103/PhysRevB.13.5188

Article  Google Scholar 

Narayama Sosa BJ, Cid Á, Miranda LA, Pérez F, Salazar A, Trejo M-I (2021) Light metal functionalized two-dimensional siligene for high capacity hydrogen storage: DFT study. Int J Hydrogen Energy 46:29348–29360. https://doi.org/10.1016/j.ijhydene.2020.10.175

Article  CAS  Google Scholar 

Navale ST, Mane AT, Chougule MA, Shinde NM, Kim JH, Patil VB (2014) Highly selective and sensitive CdS thin film sensors for detection of NO2 gas. RSC Adv 4:44547–44554. https://doi.org/10.1039/C4RA06531J

Article  CAS  Google Scholar 

Orazi V, Ambrusi RE, Marchetti JM, Pronsato ME (2020) DFT study of the hydrogen adsorption and storage on Ni4 cluster embedded in multivacancy grapheme. Int J Hydrogen Energy 45:30805–30817. https://doi.org/10.1016/j.ijhydene.2020.08.106

Article  CAS  Google Scholar 

Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K (2008) Restoring the density-gradient expansion for exchange in solids and surfaces. Phys Rev Lett 100(13):136406. https://doi.org/10.1103/PhysRevLett.100.136406

Article  CAS  Google Scholar 

Podgornyi SO, Demeshko IP, Podgornaya OT, Lukoyanova OV, Skutin ED, Fedotova KI (2017) Cadmium telluride nanofilms application in carbon monoxide detection. Dyn Syst Mech Mach IEEE. https://doi.org/10.1109/Dynamics.2016.7819060

Article  Google Scholar 

Qin X, Yan W, Li D, Zhang Z, Chen S (2021) A first-principles study of gas molecule adsorption on carbon-, nitrogen-, and oxygen-doped two-dimensional borophene. Adv Condensed Matter Phys 2021:3760631. https://doi.org/10.1155/2021/3760631

Article  Google Scholar 

Rudysh MYA (2022) Electronic structure, optical and elastic properties of AgAlS2 crystal under hydrostatic pressure. Mater Sci Semiconductor Process 148:106814. https://doi.org/10.1016/j.mssp.2022.106814

Article  CAS  Google Scholar 

Saadi L, Lambert-Mauriat C, Oison V, Ouali H, Hayn R (2014) Mechanism of NOx sensing on WO3 surface: First principle calculations. Appl Surf Sci 293:76–79. https://doi.org/10.1016/j.apsusc.2013.12.095

Article  CAS  Google Scholar 

Seo M-H, Kang K, Yoo J-Y, Park J, Lee J-S, Cho I, Kim B-J, Jeong Y, Lee J-Y, Kim B, Rho J, Yoon J-B, Park I (2020) Chemo-mechanically operating palladium-polymer nanograting film for a self-powered H2 gas sensor. ACS Nano 14:16813. https://doi.org/10.1021/acsnano.0c05476

Article  CAS  Google Scholar 

Shubenkova EG (2017) Mechanochemical synthesis and physico–chemical investigations of new materials for gas sensors. IOP Conf Series Mater Sci Eng 289:012043. https://doi.org/10.1088/1757-899X/289/1/012043

Article  Google Scholar 

Smotkin ES, Cervera-March S, Bard AJ, Campion A, Fox MA, Mallouk T, Webber SE, White JM (1987) Bipolar cadmium selenide/cobalt(II) sulfide semiconductor photoelectrode arrays for unassisted photolytic water splitting. J Phys Chem 91:6–8. https://doi.org/10.1021/j100285a003

Article  CAS  Google Scholar 

Strobel J, Ghimpu L, Postica V, Lupan O, Zapf M, Schönherr S, Röder R, Ronning C, Schütt F, Mishra YK, Tiginyanu I, Adelung R, Marx J, Fiedler B, Kienle L (2019) Improving gas sensing by CdTe decoration of individual Aerographite microtubes. Nanotechnology 30:065501. https://doi.org/10.1088/1361-6528/aaf0e7

Article  CAS  Google Scholar 

Sun D, Wang W, Liu C, Li X, Zhou J, Ma Y, Ruan S (2022) A comprehensive optimization of the sensitivity of CdS/CdIn2S4 composites to triethylamine gas. Sensors Actuators B Chem 373:132722. https://doi.org/10.1016/j.snb.2022.132722

Article  CAS  Google Scholar 

Tsiulyanu D, Marian S, Liess HD, Eisele I (2004) Effect of annealing and temperature on the NO2 sensing properties of tellurium based films. Sensors Actuators B Chem 100:380–386. https://doi.org/10.1016/j.snb.2004.02.005

Article  CAS  Google Scholar 

Vanderbilt D (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 41:7892(R). https://doi.org/10.1103/PhysRevB.41.7892

Article  Google Scholar 

Vishwakarma AK, Yadav L (2008) Detection of propanol gas using titanium dioxide based thick film. IOP Conf Ser Mater Sci Eng 404:012020. https://doi.org/10.1088/1757-899X/404/1/012020

Article  Google Scholar 

Wang X, Yang X (2022) General hydrogen gas sensing mechanism on SnO2 (110) surface based on DFT simulations. Surface Sci 721:122064. https://doi.org/10.1016/j.susc.2022.122064

Article  CAS  Google Scholar 

Wang P, Deng P, Nie Y, Zhao Y, Zhang Y, Xing L, Xue X (2014) Synthesis of CdS nanorod arrays and their applications in flexible piezo-driven active H2S sensors. Nanotechnol 25:075501. https://doi.org/10.1088/0957-4484/25/7/075501

Article  CAS  Google Scholar 

Yatsymyrskyi AV, Ischenko EV, Gaidai SV, Dyachenko AG, Zakharova TM, Lisnyak VV (2020) DFT Study of H2, H2O, and O2 Adsorption on Ni(111) Surface. 2020 IEEE 40th International Conference on Electronics and Nanotechnology (ELNANO) https://doi.org/10.1109/ELNANO50318.2020.9088761

Zhang M, Su HC, Rheem Y, Hangarter CM, Myung NV (2012) A rapid room-temperature NO2 sensor based on tellurium-SWNT hybrid nanostructures. J Phys Chem C 116:20067–20074. https://doi.org/10.1021/jp305393c

Article  CAS  Google Scholar 

Zhao M, Zhang D, Dong S (2021) A DFT study of NO2 and SO2 gas-sensing properties of InX (X = Cl, Br and I) monolayers. J Mater Sci 56:11828–11837. https://doi.org/10.1007/s10853-021-06047-1

Article  CAS  Google Scholar 

Zuala L, Agarwal P (2015) Effect of Se concentration on mixed phonon modes and spin orbit splitting in thermally evaporated CdSxSe1-x (0≤x≤1) films using CdS–CdSe nano-composites. Mater Chem Phys 162:813–821. https://doi.org/10.1016/j.match.emphys.2015.07.008

Article  CAS 

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