The interaction of DNA nucleobases with monolayer GaSe has been studied with in DFT framework using vdW functional. We found that nucleobases are physisorbed on the GaSe monolayer. The order of binding energy per atom is C > T > G > A. The room temperature recovery time estimated to be maximum of 113.88 µs for T + GaSe indicting reusability of the GaSe based devices. The modulation in the electronic structures of GaSe has been clearly captured within the simulated STM measurements. We also demonstrate quantum capacitance as a key parameter for sensing applications. Furthermore, in optical properties, electron energy loss (EEL) spectra show red shift in photon energy on nucleobase adsorption in UV region. The red shift is maximum of 0.92 eV for E⊥c and 0.50 eV for E||c. In nutshell, GaSe monolayer exhibit anisotropic optical response in UV-region which can be highly beneficial for developing polarized optical sensors. Our results demonstrate that GaSe monolayer can be utilized to fabricate reusable DNA sequencing devices for biotechnology and medical science.

已经使用 vdW 函数在 DFT 框架中研究了 DNA 核碱基与单层 GaSe 的相互作用。我们发现核碱基物理吸附在 GaSe 单层上。每个原子的结合能顺序为 C > T > G > A。 T + GaSe 的室温恢复时间估计最大为 113.88 µs，表明基于 GaSe 的器件可重复使用。GaSe 的电子结构中的调制已在模拟 STM 测量中清楚地捕获。我们还展示了量子电容作为传感应用的关键参数。此外，在光学特性方面，电子能量损失 (EEL) 光谱显示出紫外区核碱基吸附的光子能量红移。E⊥c 的红移最大值为 0.92 eV，E||c 的红移最大值为 0.50 eV。简而言之，GaSe 单层在紫外区表现出各向异性的光学响应，这对开发偏振光学传感器非常有利。我们的结果表明，GaSe 单层可用于制造用于生物技术和医学科学的可重复使用的 DNA 测序设备。