激光杂志
激光雜誌
격광잡지
LASER JOURNAL
2011年
6期
20-22
,共3页
郭小伟%罗荣辉%张操%刘小玲%楚广勇%霍艳芳
郭小偉%囉榮輝%張操%劉小玲%楚廣勇%霍豔芳
곽소위%라영휘%장조%류소령%초엄용%곽염방
4H—SiC%掺杂%第一性原理%电子结构
4H—SiC%摻雜%第一性原理%電子結構
4H—SiC%참잡%제일성원리%전자결구
4H- SiC： doping%first - principles： electronic structure
采用广义梯度近似的密度泛函理论方法计算了4H—SiC的本征态的电子结构以及4H—SiC材料N掺杂后的电子结构，计算结果表明：与本征态相比，N掺杂后的4H—SiC的导带与价带均向低能端移动，导带移动幅度大于价带，使得掺杂后的禁带宽度小于本征态的禁带宽度：导带底进入N的2s态和2p态，但它们所占比重小，掺杂浓度变化对导带底影响较小；价带顶进入N的2p态，随掺杂浓度增加，其向低能端移动较多，使得禁带宽度增大。
採用廣義梯度近似的密度汎函理論方法計算瞭4H—SiC的本徵態的電子結構以及4H—SiC材料N摻雜後的電子結構，計算結果錶明：與本徵態相比，N摻雜後的4H—SiC的導帶與價帶均嚮低能耑移動，導帶移動幅度大于價帶，使得摻雜後的禁帶寬度小于本徵態的禁帶寬度：導帶底進入N的2s態和2p態，但它們所佔比重小，摻雜濃度變化對導帶底影響較小；價帶頂進入N的2p態，隨摻雜濃度增加，其嚮低能耑移動較多，使得禁帶寬度增大。
채용엄의제도근사적밀도범함이론방법계산료4H—SiC적본정태적전자결구이급4H—SiC재료N참잡후적전자결구，계산결과표명：여본정태상비，N참잡후적4H—SiC적도대여개대균향저능단이동，도대이동폭도대우개대，사득참잡후적금대관도소우본정태적금대관도：도대저진입N적2s태화2p태，단타문소점비중소，참잡농도변화대도대저영향교소；개대정진입N적2p태，수참잡농도증가，기향저능단이동교다，사득금대관도증대。
The electronic structure of the 4H - SiC eigenstates and that of n - type doped 4H - SiC are calculated by the generalized gradient approximation, results show that：compared with the eigenstates, N doped The 4H- SiC conduction＇s band and valence band move to the low energy end, but the moving extent of conduction band is greater than that of valence band. So the band gap of doped 4H - SiC is smaller than that of eigenstates; conduction band moves into the 2s state and 2p states of N, but they share a small, daping concentration has little impact on the bottom of conduction band; the top of valence band moves into the 2p states of N, with the doping concentration increasing, the top of valence band move to low energy end and band gap Increases.
