Promoting sensitivity and selectivity of HCHO sensor based on strained InP3 monolayer: A DFT study

Abstract

Sensitive materials for formaldehyde (HCHO) sensor need high sensitivity and selectivity. The research on two dimensinal (2D) sensitive material is growing, and most studies focus on the pristine or modified graphene. So it is essential to introduce other 2D materials into HCHO gas sensor. In this report, the adsorption behaviors of organic gas molecules including C 2 H 6 , C 2 H 4 , C 2 H 2 , C 6 H 6 , C 2 H 5 OH and HCHO over indium triphosphide (InP 3) monolayer were studied by using first-principle atomistic simulations. The calculation results demonstrate that InP 3 monolayer has a high sensitivity and selectivity to HCHO than others. By comparing the structures and adsorption results of InP 3 monolayer, graphene and single-layered MoS 2 , it was found that the polarity bonds and steric effect of the site on monolayer play an important role in the detection of HCHO. The effect of strain on the gas/substrate adsorption systems was also studied, implying that the stained InP 3 monolayer could enhance the sensitivity and selectivity to HCHO. This study provides useful insights into the gas-surface interaction that may assist future experimental development of 2D material for HCHO sensing and performance optimization based on strain.

Adsorption Behavior of Nucleobases on Doped MoS2 Monolayer: A DFT Study

“…where w is the attempt frequency, k is the Boltzmann constant, T is the temperature, and E* is the desorption energy barrier, where the value is equal to the adsorption energy. 34 It can be seen from this equation that the more negative the E ad value, the longer the recovery time. And a large number of literature about physical absorption show that the recovery time is generally 0.01−100 s. Aghaeithe and co-workers 35 calculated the recovery time of NO 2 and NO adsorption on BC 3 is 36 ms and 21 ms by annealing at 150 C in UV irradiation.…”

“…While the theoretical method of recovery time estimation is based on the transition state theory . It can be calculated by the eq where w is the attempt frequency, k is the Boltzmann constant, T is the temperature, and E * is the desorption energy barrier, where the value is equal to the adsorption energy …”

Hydrothermal Synthesis of Hierarchical SnO2 Nanostructures for Improved Formaldehyde Gas Sensing

“…It has been considered to be a major threat because it can be easily emitted from newly decorated buildings, causing irritating reactions in the eyes, nose, and throat and resulting in coughing and even serious diseases [4][5][6]. Consequently, monitoring HCHO in a specific environment is particularly pressing for people's safety and health [7,8].…”

Facile synthesis of ZnO/SnO2 hybrids for highly selective and sensitive detection of formaldehyde

“…In particular, formaldehyde (HCHO) is a typical VOC that can cause a series of diseases. [1][2][3] What is more, formaldehyde has been classified as a carcinogen by the International Agency for Research on Cancer (IARC). Therefore, it is necessary to fabricate reliable gas sensors to detect formaldehyde.…”