标题： p型掺杂在TeO2中是否可行？ 显示英文标题

标题： Is p-type doping in TeO2 feasible?

摘要： 宽禁带二维（2D）β-TeO2被报道为一种高迁移率的p型透明半导体（Nat. Electron. 2021, 4, 277-283），引起了广泛关注。这一“突破”不仅挑战了传统上将TeO2视为绝缘体的表征，也与通过现有化学趋势预期的TeO2空穴掺杂困难相矛盾。值得注意的是，报道的费米能级位于价带最大值（VBM）以上0.9 eV，实际上表明该材料是绝缘体，这与通过霍尔效应测量获得的高空穴浓度相矛盾。此外，检测到的残留硒和二维β-TeO2样品中可能的还原元素碲引入了复杂性，因为元素硒、碲以及Te1-xSex本身都是高迁移率的p型半导体。因此，关于在二维β-TeO2样品中观察到的p型导电性的真正原因产生了疑问。在本工作中，我们采用密度泛函理论计算来说明无论是在α-、β-或γ-TeO2的块体形式，还是在二维β-TeO2中，TeO2本质上表现出绝缘特性，并由于其浅导带最小值和深价带最大值（VBM）而在载流子掺杂方面存在困难。我们的发现揭示了TeO2的绝缘电性能和掺杂难度，与二维β-TeO2样品中声称的p型导电性形成对比，引发了对p型导电性真正来源的质疑。 显示英文摘要

摘要： Wide-bandgap two-dimensional (2D) beta-TeO2 has been reported as a high-mobility p-type transparent semiconductor (Nat. Electron. 2021, 4, 277-283), attracting significant attention. This "breakthrough" not only challenges the conventional characterization of TeO2 as an insulator but also conflicts with the anticipated difficulty in hole doping of TeO2 by established chemical trends. Notably, the reported Fermi level of 0.9 eV above the valence band maximum (VBM) actually suggests that the material is an insulator, contradicting the high hole density obtained by Hall effect measurement. Furthermore, the detected residual Se and the possible reduced elemental Te in the 2D beta-TeO2 samples introduces complexity, considering that elemental Se, Te, and Te1-xSex themselves are high-mobility p-type semiconductor. Therefore, doubts regarding the true cause of the p-type conductivity observed in the 2D beta-TeO2 samples arise. In this work, we employ density functional theory calculations to illustrate that TeO2, whether in its bulk forms of alpha-, beta-, or gamma-TeO2, or in 2D beta-TeO2, inherently exhibits insulating properties and poses challenges in carrier doping due to its shallow conduction band minimum and deep valence band maximum (VBM). Our findings shed light on the insulating electrical properties and doping difficulty of TeO2, contrasting with the claimed p-type conductivity in the 2D beta-TeO2 samples, prompting inquiries into the true origin of the p-type conductivity.