Abstract
In the search for gas sensing materials, two-dimensional materials offer the possibility of designing sensors capable of tuning the electronic band structure by controlling their thickness, quantity of dopants, alloying between different materials, vertical stacking, and the presence of gases. Through materials engineering it is feasible to study the electrical properties of two-dimensional materials which are directly related to their crystalline structure, first Brillouin zone, and dispersion energy, the latter estimated through the tight-binding model. A review of the electrical properties directly related to the crystalline structure of these materials is made in this article for the two-dimensional materials used in the design of gas sensors. It was found that most 2D sensing materials have a hexagonal crystalline structure, although some materials have monoclinic, orthorhombic and triclinic structures. Through the simulation of the mathematical models of the dispersion energy, two-dimensional and three-dimensional electronic band structures were predicted for graphene, hexagonal boron nitride (h-BN) and silicene, which must be known before designing a gas sensor.
Highlights
IntroductionSince the isolation of graphene in 2004, numerous two-dimensional materials have been discovered, isolated, synthesized [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15], and/or developed using computational tools
In the high-tech manufacture of electronic devices, the use of two-dimensional materials such as graphene, transition metal dichalcogenides, black phosphorus, hexagonal boron nitride (h-Boron Nitride (BN)), silicene, germanene, stanene, arsenene, aluminene, antimonene, bismuthine, molybdenum disulfide (MoS2 ), molybdenum diselenide (MoSe2 ), MXenes, etc. [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15] These materials have attracted the attention of gas sensor designers due to their large surface-to-volume ratios and extremely sensitive surfaces [16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107]
The electronic band structure of graphene, hexagonal boron nitride and silicene are obtained through the tight-binding model, which demonstrates that the use of mathematical modeling and its simulation must be applied to all sensing materials to optimize the design of gas sensors
Summary
Since the isolation of graphene in 2004, numerous two-dimensional materials have been discovered, isolated, synthesized [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15], and/or developed using computational tools. The inherent disadvantage of graphene is its zero bandgap, which reduces its sensitivity and selectivity to a wide range of analytes To optimize these capabilities of the gas sensors, vertically aligned two-dimensional structures [77,106], surface chemical functionalization [20,92], as well as two-dimensional heterostructures [12,13,14] and nanocomposites [26,27,72,107,108] have been developed. The electronic band structure of graphene, hexagonal boron nitride and silicene are obtained through the tight-binding model, which demonstrates that the use of mathematical modeling and its simulation must be applied to all sensing materials to optimize the design of gas sensors.
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