Abstract：
Liver cirrhosis is among the leading causes of death worldwide. Because of its asymptomatic evolution, timely diagnosis of liver cirrhosis via non-invasive techniques is currently under investigation. Among the diagnostic methods employing volatile organic compounds directly detectable from breath, sensing of limonene (C10H16) represents one of the most promising strategies for diagnosing alcohol liver diseases, including cirrhosis. In the present work, by means of state-of-the-art Density Functional Theory calculations including the U correction, we present an investigation on the sensing capabilities of a chromium-oxide-doped graphene (i.e., Cr2O3-graphene) structure toward limonene detection. In contrast with other structures such as g-triazobenzol (g-C6N6) monolayers and germanane, which revealed their usefulness in detecting limonene via physisorption, the proposed Cr2O3-graphene heterostructure is capable of undergoing chemisorption upon molecular approaching of limonene over its surface. In fact, a high adsorption energy is recorded (∼-1.6 eV). Besides, a positive Moss-Burstein effect is observed upon adsorption of limomene on the Cr2O3-graphene heterostructure, resulting in a net increase of the bandgap (∼50%), along with a sizeable shift of the Fermi level toward the conduction band. These findings pave the way toward the experimental validation of such predictions and the employment of Cr2O3-graphene heterostructures as sensors of key liver cirrhosis biomarkers.
摘要：
肝硬化是全世界死亡的主要原因之一。由于它的渐近进化，目前正在研究通过非侵入性技术及时诊断肝硬化。在使用可直接从呼吸中检测到的挥发性有机化合物的诊断方法中，感柠檬烯（C10H16）代表了诊断酒精性肝病最有前途的策略之一，包括肝硬化.在目前的工作中,通过最先进的密度泛函理论计算，包括U校正，我们对氧化铬掺杂石墨烯的传感能力进行了研究(即，Cr2O3-石墨烯)结构朝向柠檬烯检测。与其他结构如g-三唑苯（g-C6N6）单层和锗烷相反，这揭示了它们通过物理吸附检测柠檬烯的有用性，所提出的Cr2O3-石墨烯异质结构能够在柠檬烯在其表面上的分子接近时经历化学吸附。事实上,记录到高吸附能(~-1.6eV)。此外,当莱莫烯在Cr2O3-石墨烯异质结构上吸附时，观察到了积极的Moss-Burstein效应，导致带隙净增加(~50%)，以及费米能级向导带的相当大的偏移。这些发现为此类预测的实验验证和使用Cr2O3-石墨烯异质结构作为关键肝硬化生物标志物的传感器铺平了道路。
