论文标题
氧化硅晶体$ _ {3} $ o的有前途的光伏效率
Promising photovoltaic efficiency of a layered silicon oxide crystal Si$_{3}$O
论文作者
论文摘要
利用地球丰富元素的新功能材料的计算搜索和筛选可以加速其能源应用的发展。基于最先进的材料搜索算法和从头算的计算，我们证明了最近建议的稳定氧化氧化硅，其分层结构（Si $ _ {3} $ O）作为理想的光伏材料。借助多体第一原理接近，单层和分层的Si $ _ {3} $ o分别显示直接的准粒子间隙为1.85 eV和1.25 eV，而大约1.2 eV的光间隙几乎与层的数量无关。光谱有限的最大效率（SLME）估计为0.5μm的厚度为27％，使其成为太阳能应用的有前途的候选者。
Computational searching and screening of new functional materials exploiting earth abundant elements can accelerate developments of their energy applications. Based on a state-of-the-art materials search algorithm and ab initio calculations, we demonstrate a recently suggested stable silicon oxide with a layered structure (Si$_{3}$O) as an ideal photovoltaic material. With many-body first-principles approaches, the monolayer and layered bulk of Si$_{3}$O show direct quasiparticle gaps of 1.85 eV and 1.25 eV, respectively, while an optical gap of about 1.2 eV is nearly independent of the number of layers. Spectroscopic limited maximum efficiency (SLME) is estimated to be 27% for a thickness of 0.5 μm, making it a promising candidate for solar energy applications.
