過渡金屬二硫族化合物（TMDCs）是一種新型的二維材料，它們具有半導體性和金屬性。其中二硒化鎢（WSe2）是過渡金屬二硫族化合物二維半導體材料的典型代表。單層二硒化鎢是直接能隙的半導體，且具有適當的能隙，大約為1.6 eV。然而二硒化鎢電晶體的金半接觸很大程度上限制了其電學性能，而二硒化鎢的摻雜是限制金半接觸的主要因素。本實驗採用化學氣相沉積的方法成長出近50  m 的單層二硒化鎢單晶。並使用紫外光臭氧熱處理人工可控地製造缺陷，來對其進行金屬原子摻雜。最後，本實驗使用密度泛函理論對摻雜的二硒化鎢進行能帶計算來觀察金屬原子摻雜對二硒化鎢費米面變化的影響。為未來改進二硒化鎢電晶體的金半接觸做前期性探究。

Transition-metal Dichalcogenide（s TMDCs）,which ranges frommetal to semiconductor, is
a kind of novel 2D materials. Tungsten Diselenide(WSe2) is a model of the 2D semiconductor.
The monolayer WSe2 has a direct bandgap, which is suitable large about 1.6 eV. As we all
known that the surface of ideal monolayer WSe2 with lone electron pairs does not have dangling
bond. Thus, the Fermi level pinning effect of ideal WSe2 is not very strong and the metalsemiconductor
source drain contact of the WSe2 MOSFET decreases the short channel effect
rapidly. Due to the lack of effcient doping methord of WSe2, it is diffcult to make the contact
of WSe2 FET, which limits the performance of the transistor. In this experiment, We use the
CVD methord to grow the monolayer WSe2 single crystal, whose domain size is about 50 
m. Then we use UV Ozone thermal oxiadation methord to creat controlable defects on WSe2
single crystal artificially and we also dope WSe2 with various kinds of metal atoms. Finaly, We
use DFT methord to calculate the band diagram of the metal atom doped monolayer WSe2.
I

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