• • 2023
  • A. Bouich, J. Cerutti, Y. H. Khattak, F. Baig, J. Marí-Guaita, B. Marí, A. Mendez-Blas, P. Palacios, “Bright Future by Controlling α/δ Phase Junction of Formamidinium Lead Iodide Doped by Imidazolium for Solar Cells: Insight from Experimental, DFT Calculations and SCAPS Simulation.” Surfaces and Interfaces, 2023, 103159
  • A. Bouich, J. Marí-Guaita, B. Marí, P. Palacios, “Bright Future by Enhancing the Stability of Methylammonium Lead Triiodide Perovskites Thin Films through Rb, Cs and Li as Dopants” Materials Research Bulletin, 2023, 112213
  • A. Bouich, J. Cerutti, H. Chfii, J. Marí-Guaita, Y. Hameed Khattak, F. Baig, B. Marí, P. Palacios, “Delafossite as Hole Transport Layer a New Pathway for Efficient Perovskite-based Solar Sells: Insight from Experimental, DFT and Numerical Analysis”, Solar Energy, 2023, 250, 18-32

• • 2022

• • A. Bouich, J. Mari-Guaita, F. Baig, Y. H. Khattak, B. Mari, P. Palacios, “Investigation of the Surface Coating, Humidity Degradation, and Recovery of Perovskite Film Phase for Solar-Cell Applications”. Nanomaterials 2022, 12, 3027

• • A. Bouich, J. Mari-Guaita, B. Mari, P. Palacios, “Manufacture of High-Efficiency and Stable Lead-Free Solar Cells through Antisolvent Quenching Engineering”. Nanomaterials 2022, 12, 2901

• • P. Sánchez-Palencia, S. Hamad, P. Palacios, R. Grau-Crespo, K. T. Butler, “Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning”. Digital Discovery, 2022,1, 665-678

• • P. Sánchez-Palencia, G. García, P. Wahnón, P. Palacios, “Cation Substitution Effects on the Structural, Electronic and Sun-Light Absorption Features of All-Inorganic Halide Perovskites”. Inorg. Chem. Front, (2022), 9, 1337 -1353, (2022) Inside front cover

• • A. Bouich, J. Mari-Guaita, B. Sahraoui, P. Palacios, B. Mari, “Tetrabutylammonium (TBA)-Doped Methylammonium Lead Iodide: High Quality and Stable Perovskite Thin Films”. Frontiers in Energy Research, 10 (2022), DOI:10.3389/fenrg.2022.840817

• • 2021

• • P. Sánchez-Palencia, G. García, P. Wahnón, P. Palacios, “The effects of the chemical composition on the structural, thermodynamic, and mechanical properties of all-inorganic halide perovskites”. Inorg. Chem. Front, 8, 3803, (2021) Inside front cover

• • 2020

• • J.E. Castellanos, L. Lodeiro, E. Menendez-Proupin, A. L. Montero-Alejo, P. Palacios, J. C. Conesa, P. Wahnón, “Atomic Scale model and electronic structure of Cu2O/CH3NH3PbI3 interfaces in perovskite solar cells”, ACS Applied Materials & Interfaces, 12, 40, 44648–44657,(2020)

• • P. Sánchez-Palencia, G. García, J. C. Conesa, P. Wahnón, P. Palacios, “Spinel-Type Nitride Compounds with improved features as Solar Cell Absorbers”, Acta Materialia, 197, 316-329, 2020

• • G. García, P. Sánchez-Palencia, P. Palacios, P. Wahnón, “Transition Metal-Hyperdoped InP Semiconductors as Efficient Solar Absorber Materials”, Nanomaterials, 10, 283, (2020).

• • J.E. Castellanos, P. Palacios, M. Olea-Amezcua, M. Araceli, J. Rivas-Silva, P. Wahnón, “Band Alignment of the CuGaS2 Chalcopyrite Interfaces Studied from First Principles Calculations”, ACS Omega, 5, 3294-3301, (2020)

• • 2019

• • E. Menendez-Proupin, C.L. Beltran Rios, P. Wahnon, R Tempelaar, “Erratum to: Nonhydrogenic Exciton Spectrum in Perovskite CH3NH3PbI3 (vol 9, pg 559, 2015)”, Physica Status Solidi – Rapid Research Letters, 13 (5). 1900075, (2019)

• • Gregorio García, Julio J. Fernández, Pablo Palacios, Perla Wahnón,”Thermoradiative Cells based on p-type Cu3SbSe4 semiconductor: Application of a Detailed Balance Model” Journal of Electronic Materials, 48, 6777–6785, (2019)

• • 2018

• • Gregorio García, Pablo Palacios, Andreu Cabot, Perla Wahnón, “Thermoelectric Properties of Doped-Cu₃SbSe₄ Compounds: A First-Principles Insight”, Inorganic Chemistry, 57,12, 7321-7333, (2018)

• • E. Castellanos, P. Palacios, P. Wahnón, J. Arriaga, “Tight-binding electronic band structure and surface states of Cu-chalcopyrite semiconductors”, Journal of Physics Communications,  2, 035021 (2018)

• • Gregorio García, Pablo Palacios, Eduardo Menéndez-Proupin, Ana. L. Montero-Alejo, José C. Conesa, Perla Wahnón,”Influence of chromium hyperdoping on the electronic structure of CH₃NH₃PbI₃ perovskite: a first-principles insight”, Scientific Reports ,8, 2511, (2018)

• • Past papers

• • A. L. Montero-Alejo, E. Menéndez-Proupin, P. Palacios, P. Wahnón, J.C. Conesa, “Ferroelectric Domains May Lead to Two-Dimensional Confinement of Holes, but not of Electrons, in CH₃NH₃PbI₃ Perovskite”, The Journal of Physical Chemistry C, 121 (48), pp 26698–26705, (2017)

• • E. Garcia-Hemme, G. García, P. Palacios, D. Montero, R.  García-Hernansanz, G. Gonzalez-Diaz, P. Wahnón, “Vanadium supersaturated Silicon system: a Theoretical and Experimental Approach” J. Phys. D: Appl. Phys. 50, 495101, (2017).

• • Gregorio García, Marcos Casanova-Páez, Pablo Palacios, Eduardo Menéndez-Proupin, Perla Wahnón^, “First principle study of V-implantation in highly-doped silicon materials”, Comp. Mater. Science, 137, 217-215, (2017)

• • J.E. Castellanos Águila, P. Palacios, J.C. Conesa, J. Arriaga, P. Wahnón,  “Theoretical band alignment in an intermediate band chalcopyrite based material”  App. Surf. Sci. Volume 424, Part 1, 132-136, (2017) 

• • Yu Liu, Gregorio García, Silvia Ortega, Doris Cadavid,  Pablo Palacios, Jinyu Lu, Maria Ibáñez, LiLi Xi, Jonathan De Roo, Antonio M. Lopez, Sara Martí, Ignasi Cabezas, Maria de la Mata, Zhishan Luo, Chaochao Dun, Oleksandr Dobrozhan, Dave Carroll, Wenqing Zhang, José C. Martins, Maksym Kovalenko, Jordi Arbiol, German Noriega, Jiming Song, Perla Wahnón, Andreu Cabot , “Solution-Based Synthesis and Processing of Sn- and Bi-Doped Cu3SbSe4 Nanocrystals, Nanomaterials and Ring-Shaped Thermoelectric Generators” , J. Mater. Chem. A, 5, 2592-2602, (2017)

• • J.E. Castellanos Águila, P. Palacios, J.C. Conesa, J. Arriaga, P. Wahnón,  “Electronic band alignmente at CuGaS2 chalcopyrite interfaces”  Comp. Mater. Science, 121, 79-85, (2016)

• • A. L. Montero-Alejo, E. Menéndez-Proupin, D. Hidalgo-Rojas, P. Palacios, P. Wahnón, J. C. Conesa, “Modeling of Thermal Effect on the Electronic Properties of Photovoltaic Perovskite CH3NH3PbI3: The Case of Tetragonal Phase ” J. Phys. Chem. C, 120, 7976-7986, (2016)

• • E. Menendez Proupin, C. Beltran Rios, P. Wahnon, “Non-Hydrogenic Excitons in Perovskite CH3NH3PbI3 “, Phys. Status Solidi RRL, 9, No. 10, 559-563 (2015) ; Cover letter ; Materials views, Wiley-VCH, November 17, 2015: Excitons in metal-halide perovskites

• • E. García-Hemme, K.M. Yu, P. Wahnon, G. González-Díaz, W. Walukievicz” “Effects of the d-donor level of vanadium on the properties of Zn1-xVxO films ” Applied Physics Letters, 106, 182101 (2015)

• • E. Menéndez-Proupin, P. Palacios, P. Wahnon” Electronic and atomic structure of complex defects in highly-type doped ZnO films ” Material Chemistry and Physics, 160, 420-428, 2015

• • E. Menendez-Proupin, P. Palacios, P. Wahnon, J. C. Conesa, “Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite ” Phys. Rev. B 90, 045207 , 2014

• • Yohanna Seminovski, Pablo Palacios, and Perla Wahnon, “Analysis of SnS2 hyperdoped with V proposed as efficient absorber material ” J. Phys.: Condens. Matter 26, 395501, 2014.

• • R. Lucena, J.C. Conesa, I. Aguilera, P. Palacios, P. Wahnón “V-substituted In2S3: an intermediate band material with photocalalytic in the whole visible light range ” J. Mater. Chem. A, 2, 8236-8245, 2014

• • Eric García-Hemme, Rodrigo García-Hernansanz, Javier Olea Ariza, David Pastor, A. Del Prado, Ignacio Mártil, P. Wahnon, Kefrén Sánchez, Pablo Palacios, and Germán González-Díaz, “Double ion implantation and pulsed laser melting processes for third generation solar cells ” International Journal of Photoenergy, 473196, 2013.

• • Y. Seminovski, P. Palacios, P. Wahnón “Obtaining an intermediate band photovoltaic material through the Bi insertion in CdTe ” Solar Energy Materials & Solar Cells, 114 (2013) 99-103

• • Y. Seminovski, P. Palacios, P. Wahnón “Effect of van der Waals interaction on the properties of SnS2 layered semiconductor ” Thin Solid Films, 535(2013) 387-389

• • Y. Seminovski, P. Palacios, P. Wahnón, R. Grau-Crespo “Band gap control via tuning of inversion degree in CdIn2S4 Spinel ” Applied Physics Letters, 100 (2012) 102112 

• • P. Wahnón, J.C. Conesa, P. Palacios, R. Lucena, I. Aguilera, Y. Seminovski, F. Fresno “V-doped SnS2: A new intermediate band material for a better use of the solar spectrum ”  Phys. Chem. Chem. Phys., 113 (2011) 20401 

• • I. Aguilera, P. Palacios, P. Wahnón “Ti Intermediate-Band Formation in Inverse Thiospinel MgIn2S4 Through Self-Consistent Many-Body Approaches ” Phys. Rev. B, 84 (2011) 115116. 

• • I. Aguilera, J. Vidal, P. Wahnón, L. Reining, S. Botti “First-principles study of the band structure and optical absorption of CuGaS2 “Phys. Rev. B, 84 (2011) 085145.

• • Y. Seminóvski, P. Palacios, J.C. Conesa, P. Wahnón “Thermodynamics of Zinc Insertion in CuGaS2:Ti used as a Modulator Agent in an Intermediate-Band Photovoltaic Material ” Computational &Theoretical Chemistry, 975 (2011) 134-137.

• • B. Marí, M. M. Moya, K. C. Singh, M. Mollar, P. Palacios, E. Artacho, P. Wahnón, “Characterization of electrodeposited zinc oxide/tetrasulphonated copper phthalocyanines (zno/ts-cupc) hybrid films and their photoelectrochemical properties ” J. Electroanal. Chem. 653 (2011) 86-92.

• • Y. Seminóvski, P. Palacios, P. Wahnón “Intermediate band position modulated by Zn addition in Ti doped CuGaS2 ” Thin Solid Films, 519 (2010) 7517-7521.

• • K. Sanchez, I. Aguilera, P. Palacios, P. Wahnón, “Formation of a reliable intermediate band in Si heavily co-implanted with chalcogens (S,Se,Te) and III-group elements (B,Al) ” Phys. Rev. B, 82, 165201, 2010.

• • I. Aguilera, P. Palacios, P. Wahnón “Enhancement of optical absorption in Ga-chalcopyrite-based intermediate-band materials for high efficiency solar cells ” Solar Energy Material and Solar Cells, 94, 1903, (2010)

• • M. Lucero, I. Aguilera, C. V. Diaconu, P. Palacios, P. Wahnón, G. E. Scuseria “Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials ” Phys. Rev. B, 83 (2011) 205128.

• •  P. Palacios, I. Aguilera, P. Wahnón “Electronic structure and optical properties in ZnO:M(Co, Cd): Effect of band-gap variation ” Thin Solid Films, 518, 4568-4571, (2010)

• •  I. Aguilera, P. Palacios, K. Sánchez, and P. Wahnón “Theoretical optoelectronic analysis of MgIn2S4 and CdIn2S4 thiospinels: Effect of transition-metal substitution in intermediate-band formation ” Phys. Rev. B 81, 075206 (2010)

• • K. Sánchez, I. Aguilera, P. Palacios, P. Wahnón “Assessment through first-principles calculations of an intermediate-band photovoltaic material based on Ti-implanted silicon: Interstitial versus substitutional origin ” Phys. Rev. B 79, 165203 (2009)

• • P. Palacios, K. Sanchez, P. Wahnón “Ab-initio valence band spectra of Al, In doped ZnO “, Thin Solid Films, 517(7), 2448-2451 (2009).

• •  K. Sánchez, P. Palacios, P. Wahnón, “Electronic structure of bulk- and Na-intercalated TiS2 determined from a GGA+U study with the Hubbard terms obtained ab initio ” Phys. Rev. B 78, 235121 (2008)

• •  R. Lucena, I. Aguilera, P. Palacios, P. Wahnón, J. C. Conesa “Synthesis and Spectral Properties of Nanocrystalline V-substituted In₂S₃, a Novel Material for More Efficient Use of Solar Radiation ” Chem. Mater. 20(16), 5125 – 5127 (2008)

• • P. Palacios, I. Aguilera, K. Sánchez, J. C. Conesa, P. Wahnón “Transition Metal Substituted Indium Thiospinels as Novel Intermediate Band Materials: Prediction and Understanding of their Electronic Properties ” Phys. Rev. Letter, 101, 046403 (2008)

• • P. Palacios, I. Aguilera, P. Wahnón, J.C. Conesa “Thermodynamics of the Formation of Ti- and Cr- doped CuGaS₂ Intermediate-band Photovoltaic Materials” J. Phys. Chem. C, 112 (25), 9525-9529 (2008)

• •  I. Aguilera, P. Palacios, P. Wahnón, “Optical properties of chalcopyrite-type intermediate transition metal band materials from first principles” Thin Solid Films, 516, 7050-7059 , (2008)

• •  P. Palacios, I. Aguilera, P. Wahnón  “Ab-initio vibrational properties of transition metal chalcopyrite alloys determined as high-efficiency intermediate-band photovoltaic materials” Thin Solid Films, 516, 7070-7074, (2008)

• • P. Palacios, K. Sánchez, J.C. Conesa, J.J. Fernández, P. Wahnón, “Theoretical modelling of intermediate band solar cell materials based on metal-doped chalcopyrite compounds” Thin Solid Films, 515, 6280-6284, (2007)

• • P. Palacios, K. Sánchez, P. Wahnón and J.C. Conesa, “Characterization by Ab-initio Calculations of Intermediate Band Material Based on Chalcopyrite Semiconductors Substituted with Several Transition Metals” Journal of Solar Energy Engineering, (129, 314-318, (2007))

• •  P. Palacios, K. Sánchez, J.C. Conesa and P. Wahnón, “First Principles Calculation of Isolated Intermediate Bands Formation in a Transition Metal-doped Chalcopyrite-Type Semiconductor” Physica Status Solidi (a), 203 (6), 1395-1401, (2006)

• • P. Palacios, J.J. Fernández,K. Sánchez, J.C. Conesa and P. Wahnón, “First-principles investigation of isolated band formation in half-metallic TixGa1–xP (x=0.3125–0.25)” Physical Review B, 73, Art. No. 085206, (2006)

• •  P. Palacios, P. Wahnón, S. Pizzinato, J. C. Conesa “Energetics of formation of TiGa3As4 and TiGa3P4 intermediate band materials” The Journal of Chemical Physics, 124, Art. No. 014711, (2006)

• • P. Palacios, P.Wahnón and  C.Tablero, “Ab initio phonon dispersion calculations for Ti_xGa_nAs_m and Ti_xGa_nP_m compounds”, Computational Materials Science, 33, 118-124 (2005)

• •  P.Wahnón, P. Palacios, J.J. Fernández and  C.Tablero “Ab-initio spin polarized eletronic structure calculations for Ti_xGa_nAs_m photovoltaic materials”, Journal of Material Science, 40, 1383-1386 (2005)

• • C.Tablero P. Palacios J.J. Fernández and P.Wahnón, “Properties of intermediate band materials” Solar Energy Materials & Solar Cells, 87, 323-331 (2005)

• • J.J. Fernández, C.Tablero and P.Wahnón “Application of the Exact Exchange Potential Method for Half Metallic Intermediate Band Alloy Semiconductor” J. Chem. Phys.,120,10780-10785,(2004)

• • J.C Conesa, C.Tablero and P.Wahnón “First principles calculations of  electronic structures and metal mobility of Na_xSi₄₆ and Na_xSi₃₄ clathrates” J. Chem. Phys.,120,6142-6151, (2004)

• • C.Tablero and P.Wahnón, P. Palacios and J.J. Fernández “Diseño de nuevos materiales fotovoltaicos de banda intermedia” Bol. Soc. Esp. Ceram. V., 43,299-301, (2004)

• • J.J.Fernández, C.Tablero and P.Wahnón. “Development and implementation of the exact exchange method for semiconductors using a localized basis set” Comp.Mat.Sci., 28, 274-286, (2003)

• • C.Tablero, A.García, J.J.Fernández, P.Palacios and P.Wahnón. First principles characterization of direct transition for high efficiency new photovoltaic materials” Comp.Mater.Sci., 27, 58-64 (2003)

• • C.Tablero and P.Wahnón “Analysis of metallic intermediate-band formation in photovoltaic materials” Appl.Phys.Lett., 82, 151-153 (2003)

• • J.J.Fernández, C.Tablero and P.Wahnón. Development of the Exact Exchange Scheme Using a Basis Set Framework” Inter.J. of Quantum Chemistry, 91, 157-164 (2003)

• • P. Wahnón and C.Tablero “Ab-initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials” Phys.Rev B 65, 165115-1 (2002)

Patentes de Invención:

• •  A.Luque, F.Flores, A.Martí, J.C.Conesa, P.Wahnón, J.Ortega, C.Tablero, R.Pérez, L. Cuadra. “Intermediate Band Semiconductor Photovoltaic Solar Cell” Patent No. WO 00177829 published by International Bureau of WIPO on 21/12/2000

• •  J.C. Conesa, R. Lucena, P. Wahnón, P. Palacios, J.J. Fernández, K. Sánchez, I. Aguilera. “Uso fotónico de material de banda intermedia basado en un semiconductor tipo calcogenuro”, CSIC, UPM. ES 2316287 (2007). BOPI 29 Enero 2010. Publicación Internacional “Photonic Use of Intermediate Band Materials on a Chalcogenide-type Semiconductor”. EP08787659.5 (22 Enero 2010), US 12/669.582 (20 Enero 2010)

• • P. Wahnón, P. Palacios, J.C. Conesa. “Materiales de Si de Banda Intermedia”, UPM, CSIC, ES200930433 ( 2009). PCT/ES22010/000282 (Junio 2010), Publicación Internacional “Intermediate Band Silicon Materials” 13 enero 2011. Nº Pu Inter. WO2011/004036 A1

• • P. Wahnón, J.C. Conesa, P. Palacios, K. Sanchez, I. Aguilera, Y. Seminovski, R. Lucena, D. Gamarra. “Material de Banda Intermedia Basado en un Compuesto Semiconductor de Tipo Calcogenuro de Estaño”, UPM, CSIC., ES200930680 (Septiembre 2009). BOPI el 5 de Julio 2010. PCT/ES22010/000339, Publicación Internacional: “Intermediate Band Material Based on a Semiconductor Compound on Tin Chalcogenide Type”. 17 Marzo 2011. Nº Pu Inter. WO2011/029968 A2

• • J. C. Conesa, R. Lucena, F. Fresno, P. Wahnón, P. Palacios. “Uso de las reacciones fotocatalíticas para analizar el funcionamiento de materiales absorbentes de luz con aplicación fotovoltaica” CSIC, UPM, ES201131635 (Octubre 2011). Concesión del 24 de abril de 2014. PCT/ES2012/070701, Publicación Internacional: “Method for the characterization and identification of Materials with Photovoltaic” Properties 18 Abril 2013 Nº Pu Inter. WO2013/053967 A2