Quantum Capacitance and Electronic Properties of a Hexagonal Boron Nitride based FET Gas Sensor

TL;DR

This paper provides a detailed theoretical analysis of gas sensing in monolayer hexagonal boron nitride FETs, highlighting how different gases affect electronic properties and sensor performance.

Contribution

It introduces a full device-level quantum transport model incorporating field effects and temperature, advancing beyond traditional DFT analyses for gas sensor design.

Findings

CO2 and NO cause significant band structure perturbations.

H2S induces the weakest response among tested gases.

Applying a vertical electric field enhances sensor sensitivity and tunability.

Abstract

We present a comprehensive theoretical investigation of gas sensing in monolayer hexagonal boron nitride (h-BN) based field-effect transistors (FET) using the non-equilibrium Green function formalism and Landauer-B\"{u}ttiker approach. Moving beyond conventional density functional theory analyses, our framework captures the full device level response by incorporating field-dependent quantum transport and temperature effects. We model the impact of NO, H$_2$S, HF and CO$_2$ gases on the band structure and density of states (DOS), carrier concentration, quantum capacitance and I-V characteristics. The results indicate that CO$_2$ followed by NO induce strongest perturbations via mid-gap states and band edge shifts, leading to the appearance of asymmetric Van-Hove singularities with enhanced carrier modulation and quantum capacitance. It is observed that HF induce moderate perturbation while H$_2$S induce weakest response for all temperature and biasing condition. It is found that an applied vertical electric field narrows the band gap via the Stark effect, further boosting mobility and tunability. Temperature influences sensing response by enhancing charge transfer at moderate levels and causing desorption at higher temperatures. We found that CO$_2$ consistently show the highest sensitivity and selectivity followed by NO and HF, while H$_2$S display the weakest response. This study offers a comprehensive framework to engineer h-BN based FET sensors by harnessing intrinsic band modulation and quantum capacitance for molecule discrimination and temperature optimization.