Rational design of an unusual 2D-MOF based on Cu(i) and 4-hydroxypyrimidine-5-carbonitrile as linker with conductive capabilities: A theoretical approach based on high-pressure XRD
Herein, we present, for the first time, a 2D-MOF based on copper and 4-hydroxypyrimidine-5-carbonitrile as the linker. Each MOF layer is perfectly flat and neutral, as is the case for graphene. High pressure X-ray diffraction measurements reveal that this layered structure can be modulated between 3.01 to 2.78 Å interlayer separation, with an evident piezochromism and varying conductive properties. An analysis of the band structure indicates that this material is conductive along different directions depending on the application of pressure or H doping. These results pave the way for the development of novel layered materials with tunable and efficient properties for pressure-based sensors. This journal is ; This work has been supported by the European Union (Grant Agreement No. 604391 Graphene Flagship), the Swiss National Science Foundation (200020_162861), the Spanish MICINN (CEX2018-000805-M and projects CTQ2015-69163-CO2-R1, PGC2018-102052-B-C21, PGC2018-102052-A-C22, PGC2018-102047-B-I00, FIS2016-80434-P and PID2019-109539GB-C43), Junta de Andalućıa (FQM-394), and Comunidad Autónoma de Madrid through the Nanomag COST-CM Program (No. S2018/NMT-4321). J. J. P. thanks the Fundación Ramón Areces (XVIII Concurso Nacional para la Adjudicación de Ayudas a la Investigación en Ciencias de la Vida y de la Materia, 2016). LAZ acknowledges financial support from University of Seville through the VI PPIT-US program. W. P. was funded by the CNPq Fellowship Programme (Pós-doutorado júnior) under Grant No. 405107/2017-0. J. J. P. acknowledges the computer resources and assistance provided by the Centro de Computación Científica of the Universidad Autónoma de Madrid and the computer resources at MareNostrum and the technical support provided by Barcelona Supercomputing Center (FI-2019-2-0007). Finally, we also thank the CSIRC-ALHAMBRA computing centre.