物理学报
物理學報
물이학보
2013年
10期
89-95
,共7页
ZnTe%半导体掺杂%近红外光%第一性原理
ZnTe%半導體摻雜%近紅外光%第一性原理
ZnTe%반도체참잡%근홍외광%제일성원리
ZnTe%semiconductor doping%near-infrared%first-principles
利用基于密度泛函理论的第一性原理对In掺入ZnTe半导体后引入的各种缺陷进行了结构优化、能带和态密度分析及转换能级的计算.计算结果表明:掺杂后体系中主要存在两种缺陷,一种是In原子替换了Zn原子的置换型缺陷;另一种是由In替换Zn后再与临近的Zn空位形成的复合缺陷.二者分别在导带底下方0.26 eV和价带顶上方0.33 eV的位置形成各自的转换能级.电子在这两个转换能级之间跃迁辐射出的能量大小与实验测量到的能量大小相符,解释了原本发绿光的ZnTe在掺入In后发出近红外光的根本原因.
利用基于密度汎函理論的第一性原理對In摻入ZnTe半導體後引入的各種缺陷進行瞭結構優化、能帶和態密度分析及轉換能級的計算.計算結果錶明:摻雜後體繫中主要存在兩種缺陷,一種是In原子替換瞭Zn原子的置換型缺陷;另一種是由In替換Zn後再與臨近的Zn空位形成的複閤缺陷.二者分彆在導帶底下方0.26 eV和價帶頂上方0.33 eV的位置形成各自的轉換能級.電子在這兩箇轉換能級之間躍遷輻射齣的能量大小與實驗測量到的能量大小相符,解釋瞭原本髮綠光的ZnTe在摻入In後髮齣近紅外光的根本原因.
이용기우밀도범함이론적제일성원리대In참입ZnTe반도체후인입적각충결함진행료결구우화、능대화태밀도분석급전환능급적계산.계산결과표명:참잡후체계중주요존재량충결함,일충시In원자체환료Zn원자적치환형결함;령일충시유In체환Zn후재여림근적Zn공위형성적복합결함.이자분별재도대저하방0.26 eV화개대정상방0.33 eV적위치형성각자적전환능급.전자재저량개전환능급지간약천복사출적능량대소여실험측량도적능량대소상부,해석료원본발록광적ZnTe재참입In후발출근홍외광적근본원인.
@@@@First-principles theory is adopted to analyze the characteristics of defects in ZnTe induced by In doping. The geometry structures, formation energies, band structures, densities of states and transition levels of the defects are calculated. The results show that there are two kinds of major defects in In-doped ZnTe. One is the atomic substitution defect of Zn replaced by In, which gives rise to a transition level located at 2.6 eV beneath the conduction band. The other is a complex defect, consisting of one In substituting Zn and one nearby Zn vacancy, which results in a transition level 0.33 eV higher than the top level of valance band. Electron transition between these two transition levels can be regards as the origin of the near-infrared light observed experimentally in In-doped ZnTe.
