本文選題：非晶SiO_x層　切入點：密度泛函理論　出處：《物理學報》2017年18期 　論文類型：期刊論文

【摘要】：基于密度泛函理論和分子動力學方法,研究了ITO-SiO_x(In,Sn)/n-Si異質結光伏器件中非晶SiO_x層的氧化態(tài)和電子結構.計算結果表明:具有鈍化隧穿功能的超薄(2 nm)非晶SiO_x層,是由In,Sn,O,Si四種元素相互擴散形成的,其中In,Sn元素在SiO_x網(wǎng)格中以In-O-Si和Sn-O-Si成鍵態(tài)存在,形成了三元化合物.In和Sn的摻雜不僅在SiO_x的帶隙中分別引入了E_v+4.60 eV和E_v+4.0 eV兩個電子能級,還產生了與In離子相關的淺摻雜受主能級(E_v+0.3 eV).這些量子態(tài)一方面使SiO_x的性能得到改善,在n-Si表面形成與反型層相銜接的p-型寬禁帶"準半導體",減少了載流子的復合,促進了內建電場的建立.另一方面有效地降低了異質結勢壘高度,增強了ITO-SiO_x(In,Sn)/n-Si光伏器件中光生非平衡載流子的傳輸概率,促進了填充因子的提升(72%).
[Abstract]:Based on density functional theory (DFT) and molecular dynamics method, the oxidation state and electronic structure of amorphous SiO_x layer of ITO-SiO / n-Si heterojunction photovoltaic devices are studied. It is formed by the interdiffusion of the four elements in the SiO_x, in which the Innn element exists in the In-O-Si and Sn-O-Si bonding states in the SiO_x grid. The doping of the ternary compounds. In and Sn not only introduces two electron energy levels of EV 4.60 EV and EV 4.0 EV in the SiO_x band gap, but also introduces the two electronic energy levels, Ev 4.60 EV and EV 4.0 EV, respectively. On the one hand, these quantum states improve the performance of SiO_x, and form a p- type wide bandgap "quasi semiconductor" connected with the inversion layer on the surface of n-Si, which reduces the recombination of carriers. On the other hand, the heterojunction barrier height is reduced effectively, the transmission probability of photogenerated non-equilibrium carriers in ITO-SiOx / n-Si photovoltaic devices is enhanced, and the enhancement of filling factor is promoted.
【作者單位】： 上海大學理學院物理系索朗光伏材料與器件R&D聯(lián)合實驗室;上海大學材料科學與工程學院;上海大學分析測試中心;
【基金】：國家自然科學基金(批準號:61674099,61274067,60876045) 索朗光伏材料與器件R&D聯(lián)合實驗室基金(批準號:SSE0700601)資助的課題~~
【分類號】：O469

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