本研究探討了TeOx成核趨勢與電性特性，特別是對p型導電性的影響。TeO₂ 薄膜中若無Te(0)，則容易形成α相，若Te(0)存在，則形成β/γ-TeOx工存的混相 結晶。根據第一原理計算，這三種晶相，α-TeO₂的吸附最強（負介面能），所以在 在薄膜中，SiO₂、HfO₂、Al₂O₃基板上易形成α相；當著厚度增加時，低介面能的 β-phase 逐漸增加；在相同厚度下，HfO₂基板上的TeOx中表現最豐富的β-TeO₂， 這種因選擇基板導致的多晶變化，在我們計算與實驗上接獲得驗證。 來自基板的電荷移轉也影響 TeOx的電洞累積。我們從第一原理計算證明 SiO₂上產生最多的電洞摻雜，其次是HfO₂，可是在Al₂O₃基板上，電荷移轉產生 的等效電荷摻雜卻對TeOx產生補償作用，降低導電率。 基板效應雖然能有效的電洞摻雜但在能隙中也會形成高有效質量能帶，導致 漏電的增加。為了降低漏電流並提升遷移率，我們提出在HfO₂基板與TeO₂之間 插入薄膜h-BN。從計算結果顯示，憑藉凡得瓦力該層h-BN能穩定β-TeO₂的二 維結構，這自然地打開寬能隙並維持能帶的變化曲率。這些結果為設計高效能p 型氧化物半導體提供了有價值的見解，並有望在電子及光電子應用中發揮重要作 用。;This work investigates the nucleation behavior and electrical characteristics of TeOₓ thin films, with emphasis on their impact on p-type conductivity. In the absence of elemental Te, TeO₂ films tend to crystallize into the α-phase, whereas the Te(0) promotes the formation of mixed β/γ-TeOₓ domains and enhance carrier transport. First-principles analysis indicate that α-TeO₂ possess the highest adsorption energy and preferentially formed on oxide substrates, while β TeO₂ progressively dominates with increasing film thickness. Among these oxides, HfO2 dielectric shows the richest β-TeO₂. Charge transfer from the substrate facilitates hole accumulation in TeO₂. According to Bader charge analysis, oxygen-saturated SiO₂ extracts interfacial electrons, enhancing an effective hole doping in TeOx. In contrast, charge transfer from Al₂O₃ substrate induces compensating behavior in TeOₓ, suppressing hole concentration. Charge transfer and oxygen vacancy between HfO2 and β-TeO₂ can induce deep localized states, increasing the effective mass and leakage current. Introducing an ultrathin h-BN interlayer establishes a van der Waals interface that stabilizes β-TeO₂ while preserving its hole concentration and valence-band curvature. This paves a valuable insight for engineering high mobility p-type oxide semiconductors.
